CID 213240

2-methanesulfonyl-2-methylpropanoic acid

Structural Information

Molecular Formula
C5H10O4S
SMILES
CC(C)(C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C5H10O4S/c1-5(2,4(6)7)10(3,8)9/h1-3H3,(H,6,7)
InChIKey
LVWJRYVSTKPXMQ-UHFFFAOYSA-N
Compound name
2-methyl-2-methylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

149
Patents

166.02998 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03726 130.9
[M+Na]+ 189.01920 139.0
[M-H]- 165.02270 130.5
[M+NH4]+ 184.06380 151.2
[M+K]+ 204.99314 138.2
[M+H-H2O]+ 149.02724 127.3
[M+HCOO]- 211.02818 145.5
[M+CH3COO]- 225.04383 172.2
[M+Na-2H]- 187.00465 135.2
[M]+ 166.02943 134.0
[M]- 166.03053 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe