CID 10877967

41029-44-1

Structural Information

Molecular Formula

C₄H₇F₃O₃S

SMILES

CC(C)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C4H7F3O3S/c1-3(2)10-11(8,9)4(5,6)7/h3H,1-2H3

InChIKey

NDJBHBQUEAGIOB-UHFFFAOYSA-N

Compound name

propan-2-yl trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 350
Patents: 192.0068 Da
Monoisotopic Mass: 1.7
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]+	193.014076	130.5
[M+Na]+	214.996018	139.4
[M-H]-	190.999524	127.6
[M+NH4]+	210.040623	150.5
[M+K]+	230.969958	138.8
[M+H-H2O]+	175.004060	124.0
[M+HCOO]-	237.005001	143.4
[M+CH3COO]-	251.020651	178.4
[M+Na-2H]-	212.981466	134.0
[M]+	192.00625142	130.6
[M]-	192.00734858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe