CID 66816

4-amino-3-chlorobenzenesulfonic acid

Structural Information

Molecular Formula
C6H6ClNO3S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)Cl)N
InChI
InChI=1S/C6H6ClNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H,9,10,11)
InChIKey
NEECEUZBAHTVIN-UHFFFAOYSA-N
Compound name
4-amino-3-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

428
Patents

206.9757 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.98298 136.4
[M+Na]+ 229.96492 146.9
[M-H]- 205.96842 139.4
[M+NH4]+ 225.00952 155.8
[M+K]+ 245.93886 142.1
[M+H-H2O]+ 189.97296 132.6
[M+HCOO]- 251.97390 150.3
[M+CH3COO]- 265.98955 178.8
[M+Na-2H]- 227.95037 140.7
[M]+ 206.97515 138.7
[M]- 206.97625 138.7
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