CID 486328

Bdbm1753

Structural Information

Molecular Formula

C₁₅H₁₄N₂OS

SMILES

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

InChI

InChI=1S/C15H14N2OS/c1-10-6-11(18-2)8-12(7-10)19-15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3

InChIKey

RIZVXTYEBQZFCK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4
Patents: 270.08267 Da
Monoisotopic Mass: 3.9
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]+	271.089946	167.4
[M+Na]+	293.071888	178.8
[M-H]-	269.075394	173.6
[M+NH4]+	288.116493	182.8
[M+K]+	309.045828	173.0
[M+H-H2O]+	253.079930	154.1
[M+HCOO]-	315.080871	183.2
[M+CH3COO]-	329.096521	211.0
[M+Na-2H]-	291.057336	168.0
[M]+	270.08212142	164.8
[M]-	270.08321858	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe