CID 486327

Chembl56324

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂S

SMILES

CC1=CC(=CC(=C1)Cl)SC2=CC=CC(=C2C#N)N

InChI

InChI=1S/C14H11ClN2S/c1-9-5-10(15)7-11(6-9)18-14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3

InChIKey

LMMUPACTDKUSNL-UHFFFAOYSA-N

Compound name

2-amino-6-(3-chloro-5-methylphenyl)sulfanylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 274.03314 Da
Monoisotopic Mass: 4.6
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]+	275.04042	167.0
[M+Na]+	297.02236	179.8
[M-H]-	273.02586	173.3
[M+NH4]+	292.06696	183.1
[M+K]+	312.99630	172.0
[M+H-H2O]+	257.03040	155.0
[M+HCOO]-	319.03134	178.9
[M+CH3COO]-	333.04699	177.9
[M+Na-2H]-	295.00781	167.5
[M]+	274.03259	164.8
[M]-	274.03369	164.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.