CID 613843

3034-65-9

Structural Information

Molecular Formula

C₁₆H₁₄N₂O

SMILES

CN1C(=O)CN=C(C2=CC=CC=C21)C3=CC=CC=C3

InChI

InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3

InChIKey

PLZWYQYDWCXHTF-UHFFFAOYSA-N

Compound name

1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 230
Patents: 250.11061 Da
Monoisotopic Mass: 2.4
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]+	251.117886	156.3
[M+Na]+	273.099828	164.4
[M-H]-	249.103334	162.5
[M+NH4]+	268.144433	171.0
[M+K]+	289.073768	163.6
[M+H-H2O]+	233.107870	148.1
[M+HCOO]-	295.108811	175.5
[M+CH3COO]-	309.124461	167.9
[M+Na-2H]-	271.085276	162.7
[M]+	250.11006142	153.3
[M]-	250.11115858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe