CID 235712

2-amino-4,5-dichlorobenzenesulfonic acid

Structural Information

Molecular Formula
C6H5Cl2NO3S
SMILES
C1=C(C(=CC(=C1Cl)Cl)S(=O)(=O)O)N
InChI
InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)
InChIKey
AKLDPNVZTZIVFA-UHFFFAOYSA-N
Compound name
2-amino-4,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

396
Patents

240.93672 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.94400 141.4
[M+Na]+ 263.92594 152.8
[M-H]- 239.92944 144.3
[M+NH4]+ 258.97054 160.1
[M+K]+ 279.89988 147.0
[M+H-H2O]+ 223.93398 139.0
[M+HCOO]- 285.93492 150.4
[M+CH3COO]- 299.95057 184.8
[M+Na-2H]- 261.91139 144.5
[M]+ 240.93617 145.0
[M]- 240.93727 145.0
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