CID 18401222

6406-21-9

Structural Information

Molecular Formula

C₆H₅Cl₂NO₃S

SMILES

C1=C(C=C(C(=C1S(=O)(=O)O)N)Cl)Cl

InChI

InChI=1S/C6H5Cl2NO3S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2H,9H2,(H,10,11,12)

InChIKey

UUBOVWHMFBDDEN-UHFFFAOYSA-N

Compound name

2-amino-3,5-dichlorobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 240.93672 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe