CID 157411

80010-37-3

Structural Information

Molecular Formula

C₃H₅F₃O₃S

SMILES

C(CS(=O)(=O)O)C(F)(F)F

InChI

InChI=1S/C3H5F3O3S/c4-3(5,6)1-2-10(7,8)9/h1-2H2,(H,7,8,9)

InChIKey

XKPFLKWPESVZJF-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 461
Patents: 177.99115 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.99843	127.2
[M+Na]+	200.98037	136.2
[M-H]-	176.98387	122.8
[M+NH4]+	196.02497	146.9
[M+K]+	216.95431	134.4
[M+H-H2O]+	160.98841	120.9
[M+HCOO]-	222.98935	139.8
[M+CH3COO]-	237.00500	171.9
[M+Na-2H]-	198.96582	131.6
[M]+	177.99060	125.5
[M]-	177.99170	125.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe