CID 291072

Nsc155595

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃

SMILES

C1C(NC2=C(C=C(C=C2)Cl)NC1C3=CC=CC=C3)C#N

InChI

InChI=1S/C16H14ClN3/c17-12-6-7-14-16(8-12)20-15(9-13(10-18)19-14)11-4-2-1-3-5-11/h1-8,13,15,19-20H,9H2

InChIKey

JUEAFDHIWLJVJJ-UHFFFAOYSA-N

Compound name

7-chloro-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 283.08762 Da
Monoisotopic Mass: 4.0
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]+	284.094896	166.1
[M+Na]+	306.076838	176.0
[M-H]-	282.080344	167.5
[M+NH4]+	301.121443	177.5
[M+K]+	322.050778	170.0
[M+H-H2O]+	266.084880	152.0
[M+HCOO]-	328.085821	174.0
[M+CH3COO]-	342.101471	174.0
[M+Na-2H]-	304.062286	169.6
[M]+	283.08707142	155.2
[M]-	283.08816858	155.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.