CID 62740238

4-methanesulfonyl-2,2-dimethylbutanoic acid

Structural Information

Molecular Formula
C7H14O4S
SMILES
CC(C)(CCS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C7H14O4S/c1-7(2,6(8)9)4-5-12(3,10)11/h4-5H2,1-3H3,(H,8,9)
InChIKey
BROOUFGFLBZXHP-UHFFFAOYSA-N
Compound name
2,2-dimethyl-4-methylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.06128 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06856 140.0
[M+Na]+ 217.05050 147.2
[M-H]- 193.05400 139.2
[M+NH4]+ 212.09510 159.1
[M+K]+ 233.02444 145.9
[M+H-H2O]+ 177.05854 136.0
[M+HCOO]- 239.05948 153.9
[M+CH3COO]- 253.07513 178.3
[M+Na-2H]- 215.03595 143.4
[M]+ 194.06073 143.8
[M]- 194.06183 143.8
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

No patent data available for this compound.