CID 3041416

54028-94-3

Structural Information

Molecular Formula

C₁₆H₁₄N₄

SMILES

C1CNC2=CC=CC=C2N3C1=NN=C3C4=CC=CC=C4

InChI

InChI=1S/C16H14N4/c1-2-6-12(7-3-1)16-19-18-15-10-11-17-13-8-4-5-9-14(13)20(15)16/h1-9,17H,10-11H2

InChIKey

MTDDFOLAUQMXBH-UHFFFAOYSA-N

Compound name

1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 262.12186 Da
Monoisotopic Mass: 2.8
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]+	263.129136	161.3
[M+Na]+	285.111078	169.9
[M-H]-	261.114584	164.8
[M+NH4]+	280.155683	174.7
[M+K]+	301.085018	166.1
[M+H-H2O]+	245.119120	150.8
[M+HCOO]-	307.120061	176.9
[M+CH3COO]-	321.135711	171.3
[M+Na-2H]-	283.096526	167.6
[M]+	262.12131142	156.3
[M]-	262.12240858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe