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
1
Annotation Hits

0
References

126
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 144.7
[M+Na]+ 273.95474 154.5
[M-H]- 249.95824 146.4
[M+NH4]+ 268.99934 161.4
[M+K]+ 289.92868 149.8
[M+H-H2O]+ 233.96278 141.0
[M+HCOO]- 295.96372 156.4
[M+CH3COO]- 309.97937 185.3
[M+Na-2H]- 271.94019 146.9
[M]+ 250.96497 147.4
[M]- 250.96607 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