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

9
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 145.0
[M+Na]+ 254.00936 152.1
[M-H]- 230.01286 146.2
[M+NH4]+ 249.05396 161.3
[M+K]+ 269.98330 149.1
[M+H-H2O]+ 214.01740 139.3
[M+HCOO]- 276.01834 161.4
[M+CH3COO]- 290.03399 182.4
[M+Na-2H]- 251.99481 149.3
[M]+ 231.01959 146.3
[M]- 231.02069 146.3
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