CID 115043673

3-(1-methanesulfonylcyclopropyl)benzoic acid

Structural Information

Molecular Formula
C11H12O4S
SMILES
CS(=O)(=O)C1(CC1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H12O4S/c1-16(14,15)11(5-6-11)9-4-2-3-8(7-9)10(12)13/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKey
BARFVKUYHLQXFA-UHFFFAOYSA-N
Compound name
3-(1-methylsulfonylcyclopropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

240.04562 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.052896 147.0
[M+Na]+ 263.034838 156.6
[M-H]- 239.038344 153.6
[M+NH4]+ 258.079443 161.3
[M+K]+ 279.008778 153.7
[M+H-H2O]+ 223.042880 142.2
[M+HCOO]- 285.043821 163.1
[M+CH3COO]- 299.059471 187.8
[M+Na-2H]- 261.020286 151.8
[M]+ 240.04507142 152.5
[M]- 240.04616858 152.5
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