CID 79952

5-amino-2-chloro-4-sulfobenzoic acid

Structural Information

Molecular Formula
C7H6ClNO5S
SMILES
C1=C(C(=CC(=C1N)S(=O)(=O)O)Cl)C(=O)O
InChI
InChI=1S/C7H6ClNO5S/c8-4-2-6(15(12,13)14)5(9)1-3(4)7(10)11/h1-2H,9H2,(H,10,11)(H,12,13,14)
InChIKey
JGSAMPZLJLDOKW-UHFFFAOYSA-N
Compound name
5-amino-2-chloro-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

250.96552 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.97280 148.9
[M+Na]+ 273.95474 158.6
[M+NH4]+ 268.99934 154.4
[M+K]+ 289.92868 154.4
[M-H]- 249.95824 147.4
[M+Na-2H]- 271.94019 151.6
[M]+ 250.96497 150.2
[M]- 250.96607 150.2
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