CID 2759918

Methanesulfonylacetic acid methyl ester

Structural Information

Molecular Formula
C4H8O4S
SMILES
COC(=O)CS(=O)(=O)C
InChI
InChI=1S/C4H8O4S/c1-8-4(5)3-9(2,6)7/h3H2,1-2H3
InChIKey
RQKDASVRZONLNQ-UHFFFAOYSA-N
Compound name
methyl 2-methylsulfonylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

274
Patents

152.01433 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02161 126.3
[M+Na]+ 175.00355 135.0
[M-H]- 151.00705 127.4
[M+NH4]+ 170.04815 147.9
[M+K]+ 190.97749 135.0
[M+H-H2O]+ 135.01159 122.1
[M+HCOO]- 197.01253 144.2
[M+CH3COO]- 211.02818 170.8
[M+Na-2H]- 172.98900 130.6
[M]+ 152.01378 131.4
[M]- 152.01488 131.4
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