CID 109845

68227-70-3

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₃S

SMILES

C1=CC=C(C(=C1)N)S(=O)(=O)OC2=CC=CC=C2Cl

InChI

InChI=1S/C12H10ClNO3S/c13-9-5-1-3-7-11(9)17-18(15,16)12-8-4-2-6-10(12)14/h1-8H,14H2

InChIKey

PYHMYLMGXGHSBK-UHFFFAOYSA-N

Compound name

(2-chlorophenyl) 2-aminobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 283.007 Da
Monoisotopic Mass: 3.5
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]+	284.01428	158.1
[M+Na]+	305.99622	168.0
[M-H]-	281.99972	165.2
[M+NH4]+	301.04082	174.8
[M+K]+	321.97016	162.4
[M+H-H2O]+	266.00426	152.2
[M+HCOO]-	328.00520	173.3
[M+CH3COO]-	342.02085	195.1
[M+Na-2H]-	303.98167	162.7
[M]+	283.00645	162.2
[M]-	283.00755	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe