CID 25210501

3,3,3-trifluoropropyl methanesulfonate

Structural Information

Molecular Formula

C₄H₇F₃O₃S

SMILES

CS(=O)(=O)OCCC(F)(F)F

InChI

InChI=1S/C4H7F3O3S/c1-11(8,9)10-3-2-4(5,6)7/h2-3H2,1H3

InChIKey

LKXPDOQKELOUCP-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 192.0068 Da
Monoisotopic Mass: 1.1
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]+	193.01408	131.3
[M+Na]+	214.99602	140.4
[M-H]-	190.99952	128.2
[M+NH4]+	210.04062	151.2
[M+K]+	230.96996	139.2
[M+H-H2O]+	175.00406	124.6
[M+HCOO]-	237.00500	145.1
[M+CH3COO]-	251.02065	177.6
[M+Na-2H]-	212.98147	135.7
[M]+	192.00625	131.9
[M]-	192.00735	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe