CID 82497150

1314738-62-9

Structural Information

Molecular Formula
C11H12O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2(CC2)C(=O)O
InChI
InChI=1S/C11H12O4S/c1-16(14,15)9-4-2-8(3-5-9)11(6-7-11)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
USCMLKYAHGSQSS-UHFFFAOYSA-N
Compound name
1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 147.0
[M+Na]+ 263.03484 156.6
[M-H]- 239.03834 153.6
[M+NH4]+ 258.07944 161.3
[M+K]+ 279.00878 153.7
[M+H-H2O]+ 223.04288 142.2
[M+HCOO]- 285.04382 163.1
[M+CH3COO]- 299.05947 187.8
[M+Na-2H]- 261.02029 151.8
[M]+ 240.04507 152.5
[M]- 240.04617 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