CID 66822

2-amino-4-sulfobenzoic acid

Structural Information

Molecular Formula
C7H7NO5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)N)C(=O)O
InChI
InChI=1S/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
InChIKey
GRGSHONWRKRWGP-UHFFFAOYSA-N
Compound name
2-amino-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

963
Patents

217.00449 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.01177 140.6
[M+Na]+ 239.99371 149.0
[M-H]- 215.99721 141.8
[M+NH4]+ 235.03831 157.5
[M+K]+ 255.96765 145.9
[M+H-H2O]+ 200.00175 135.4
[M+HCOO]- 262.00269 156.7
[M+CH3COO]- 276.01834 180.2
[M+Na-2H]- 237.97916 143.7
[M]+ 217.00394 141.0
[M]- 217.00504 141.0
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