CID 13551

Isopropyl methanesulfonate

Structural Information

Molecular Formula
C4H10O3S
SMILES
CC(C)OS(=O)(=O)C
InChI
InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
InChIKey
SWWHCQCMVCPLEQ-UHFFFAOYSA-N
Compound name
propan-2-yl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

46
References

1035
Patents

138.03506 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.04234 124.2
[M+Na]+ 161.02428 132.7
[M-H]- 137.02778 125.3
[M+NH4]+ 156.06888 146.5
[M+K]+ 176.99822 132.9
[M+H-H2O]+ 121.03232 120.2
[M+HCOO]- 183.03326 141.7
[M+CH3COO]- 197.04891 170.4
[M+Na-2H]- 159.00973 128.3
[M]+ 138.03451 128.6
[M]- 138.03561 128.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe