CID 483454

Chembl433488

Structural Information

Molecular Formula

C₁₃H₉ClN₂O₂S

SMILES

C1=CC(=C(C(=C1)S(=O)(=O)C2=CC=C(C=C2)Cl)C#N)N

InChI

InChI=1S/C13H9ClN2O2S/c14-9-4-6-10(7-5-9)19(17,18)13-3-1-2-12(16)11(13)8-15/h1-7H,16H2

InChIKey

MUOQJILAACPVBP-UHFFFAOYSA-N

Compound name

2-amino-6-(4-chlorophenyl)sulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 292.00732 Da
Monoisotopic Mass: 2.9
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]+	293.01460	174.9
[M+Na]+	314.99654	187.6
[M-H]-	291.00004	181.3
[M+NH4]+	310.04114	189.8
[M+K]+	330.97048	180.5
[M+H-H2O]+	275.00458	162.8
[M+HCOO]-	337.00552	186.2
[M+CH3COO]-	351.02117	208.8
[M+Na-2H]-	312.98199	176.8
[M]+	292.00677	172.6
[M]-	292.00787	172.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.