Spectrum CCMSLIB00000081601 for Perfluorooctanesulfonic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
1763-23-1
InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
C8HF17O3S
499.93749463200004
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
YFSUTJLHUFNCNZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
499.938
1
gnps_Perfluorooctanesulfonic_acid_neg.mgf
MS2
GNPS-LIBRARY
rsilva, Norberto Lopes
negative
1.9925385016346526
0.735783443314184
498.936
[M-H]-
11.587393974236972 ppm
0.005781367999929898 Da