CID 213240

2-methyl-2-(methylsulfonyl)propanoic 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

156
Patents

166.02998 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.037256 130.9
[M+Na]+ 189.019198 139.0
[M-H]- 165.022704 130.5
[M+NH4]+ 184.063803 151.2
[M+K]+ 204.993138 138.2
[M+H-H2O]+ 149.027240 127.3
[M+HCOO]- 211.028181 145.5
[M+CH3COO]- 225.043831 172.2
[M+Na-2H]- 187.004646 135.2
[M]+ 166.02943142 134.0
[M]- 166.03052858 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