CID 556565

2,2,2-trifluoroethyl methanesulfonate

Structural Information

Molecular Formula

C₃H₅F₃O₃S

SMILES

CS(=O)(=O)OCC(F)(F)F

InChI

InChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3

InChIKey

ICECLJDLAVVEOW-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 575
Patents: 177.99115 Da
Monoisotopic Mass: 0.8
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	126.6
[M+Na]+	200.98037	136.2
[M-H]-	176.98387	123.8
[M+NH4]+	196.02497	147.2
[M+K]+	216.95431	135.3
[M+H-H2O]+	160.98841	120.2
[M+HCOO]-	222.98935	140.8
[M+CH3COO]-	237.00500	174.6
[M+Na-2H]-	198.96582	131.6
[M]+	177.99060	127.0
[M]-	177.99170	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe