CID 134677

Isopropyl ethanesulfonate

Structural Information

Molecular Formula

C₅H₁₂O₃S

SMILES

CCS(=O)(=O)OC(C)C

InChI

InChI=1S/C5H12O3S/c1-4-9(6,7)8-5(2)3/h5H,4H2,1-3H3

InChIKey

COCAPDHQLSKPBJ-UHFFFAOYSA-N

Compound name

propan-2-yl ethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 152.05072 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]+	153.05800	128.8
[M+Na]+	175.03994	136.9
[M-H]-	151.04344	129.7
[M+NH4]+	170.08454	150.6
[M+K]+	191.01388	136.8
[M+H-H2O]+	135.04798	124.5
[M+HCOO]-	197.04892	146.0
[M+CH3COO]-	211.06457	173.4
[M+Na-2H]-	173.02539	132.4
[M]+	152.05017	133.6
[M]-	152.05127	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe