CID 6927

3-amino-5-chloro-2-hydroxybenzenesulfonic acid

Structural Information

Molecular Formula
C6H6ClNO4S
SMILES
C1=C(C=C(C(=C1N)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)
InChIKey
YCTAOQGPWNTYJE-UHFFFAOYSA-N
Compound name
3-amino-5-chloro-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

518
Patents

222.97061 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97789 139.0
[M+Na]+ 245.95983 149.6
[M-H]- 221.96333 140.9
[M+NH4]+ 241.00443 157.2
[M+K]+ 261.93377 144.6
[M+H-H2O]+ 205.96787 135.6
[M+HCOO]- 267.96881 151.6
[M+CH3COO]- 281.98446 179.9
[M+Na-2H]- 243.94528 142.5
[M]+ 222.97006 141.3
[M]- 222.97116 141.3
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