CID 59547408

2-((sulfomethyl)amino)benzoic acid

Structural Information

Molecular Formula
C8H9NO5S
SMILES
C1=CC=C(C(=C1)C(=O)O)NCS(=O)(=O)O
InChI
InChI=1S/C8H9NO5S/c10-8(11)6-3-1-2-4-7(6)9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14)
InChIKey
WBLNKOWTXYWDPZ-UHFFFAOYSA-N
Compound name
2-(sulfomethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

231.02014 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02742 146.7
[M+Na]+ 254.00936 155.1
[M+NH4]+ 249.05396 152.0
[M+K]+ 269.98330 150.9
[M-H]- 230.01286 145.2
[M+Na-2H]- 251.99481 150.0
[M]+ 231.01959 147.5
[M]- 231.02069 147.5
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