CID 780814

3-(4-methylbenzenesulfonyl)propanoic acid

Structural Information

Molecular Formula
C10H12O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C10H12O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
HXZLEMZJRUFEKH-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

56
Patents

228.04562 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05290 146.6
[M+Na]+ 251.03484 154.6
[M-H]- 227.03834 149.2
[M+NH4]+ 246.07944 164.4
[M+K]+ 267.00878 151.6
[M+H-H2O]+ 211.04288 141.2
[M+HCOO]- 273.04382 162.9
[M+CH3COO]- 287.05947 183.5
[M+Na-2H]- 249.02029 149.7
[M]+ 228.04507 150.0
[M]- 228.04617 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe