CID 76523

3086-91-7

Structural Information

Molecular Formula
C7H7ClN2O4S
SMILES
C1=C(C(=CC(=C1S(=O)(=O)N)Cl)N)C(=O)O
InChI
InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
InChIKey
QQLJBZFXGDHSRU-UHFFFAOYSA-N
Compound name
2-amino-4-chloro-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

64
Patents

249.9815 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.98878 146.9
[M+Na]+ 272.97072 156.4
[M-H]- 248.97422 149.3
[M+NH4]+ 268.01532 163.8
[M+K]+ 288.94466 151.6
[M+H-H2O]+ 232.97876 142.6
[M+HCOO]- 294.97970 160.1
[M+CH3COO]- 308.99535 190.1
[M+Na-2H]- 270.95617 148.7
[M]+ 249.98095 148.2
[M]- 249.98205 148.2
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