CID 79952

5855-78-7

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
2
Annotation Hits

0
References

142
Patents

250.96552 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.972796 144.7
[M+Na]+ 273.954738 154.5
[M-H]- 249.958244 146.4
[M+NH4]+ 268.999343 161.4
[M+K]+ 289.928678 149.8
[M+H-H2O]+ 233.962780 141.0
[M+HCOO]- 295.963721 156.4
[M+CH3COO]- 309.979371 185.3
[M+Na-2H]- 271.940186 146.9
[M]+ 250.96497142 147.4
[M]- 250.96606858 147.4
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