CID 3048693

Brn 0526168

Structural Information

Molecular Formula

C₁₄H₁₁N₃O

SMILES

C1=CC=C(C=C1)N2C=NNC3=CC=CC=C3C2=O

InChI

InChI=1S/C14H11N3O/c18-14-12-8-4-5-9-13(12)16-15-10-17(14)11-6-2-1-3-7-11/h1-10,16H

InChIKey

CCUUJSNMNRNAAS-UHFFFAOYSA-N

Compound name

4-phenyl-1H-1,2,4-benzotriazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.09021 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]+	238.09749	153.0
[M+Na]+	260.07943	160.9
[M-H]-	236.08293	156.6
[M+NH4]+	255.12403	165.9
[M+K]+	276.05337	159.4
[M+H-H2O]+	220.08747	143.8
[M+HCOO]-	282.08841	170.2
[M+CH3COO]-	296.10406	163.7
[M+Na-2H]-	258.06488	160.8
[M]+	237.08966	147.8
[M]-	237.09076	147.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.