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

1
Patents

240.04562 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05290 157.3
[M+Na]+ 263.03484 169.5
[M+NH4]+ 258.07944 166.2
[M+K]+ 279.00878 162.9
[M-H]- 239.03834 165.2
[M+Na-2H]- 261.02029 166.4
[M]+ 240.04507 162.9
[M]- 240.04617 162.9
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