CID 177800026

1-methanesulfonyl-2,2-dimethylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C7H12O4S
SMILES
CC1(CC1(C(=O)O)S(=O)(=O)C)C
InChI
InChI=1S/C7H12O4S/c1-6(2)4-7(6,5(8)9)12(3,10)11/h4H2,1-3H3,(H,8,9)
InChIKey
OQFUDNGNPSASCP-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1-methylsulfonylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.04562 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.052896 135.3
[M+Na]+ 215.034838 145.6
[M-H]- 191.038344 139.2
[M+NH4]+ 210.079443 153.5
[M+K]+ 231.008778 144.5
[M+H-H2O]+ 175.042880 133.3
[M+HCOO]- 237.043821 150.2
[M+CH3COO]- 251.059471 180.4
[M+Na-2H]- 213.020286 141.0
[M]+ 192.04507142 142.4
[M]- 192.04616858 142.4
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.