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]+ 245.01145 147.1
[M+Na]+ 266.99339 154.5
[M-H]- 242.99689 148.3
[M+NH4]+ 262.03799 163.0
[M+K]+ 282.96733 152.0
[M+H-H2O]+ 227.00143 141.7
[M+HCOO]- 289.00237 161.7
[M+CH3COO]- 303.01802 182.5
[M+Na-2H]- 264.97884 149.6
[M]+ 244.00362 149.8
[M]- 244.00472 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