CID 179148

Benzoic acid, p-(carboxymethylsulfonyl)-

Structural Information

Molecular Formula
C9H8O6S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C9H8O6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
OENAASIFBJNFCK-UHFFFAOYSA-N
Compound name
4-(carboxymethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

244.00417 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.011446 147.1
[M+Na]+ 266.993388 154.5
[M-H]- 242.996894 148.3
[M+NH4]+ 262.037993 163.0
[M+K]+ 282.967328 152.0
[M+H-H2O]+ 227.001430 141.7
[M+HCOO]- 289.002371 161.7
[M+CH3COO]- 303.018021 182.5
[M+Na-2H]- 264.978836 149.6
[M]+ 244.00362142 149.8
[M]- 244.00471858 149.8
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