CID 453352

24000-53-1

Structural Information

Molecular Formula

C₁₆H₁₇N₃O

SMILES

CCN1C2=C(N=CC=C2)N(C3=CC=CC=C3C1=O)CC

InChI

InChI=1S/C16H17N3O/c1-3-18-13-9-6-5-8-12(13)16(20)19(4-2)14-10-7-11-17-15(14)18/h5-11H,3-4H2,1-2H3

InChIKey

KTFNVVFLPNSVAX-UHFFFAOYSA-N

Compound name

5,11-diethylpyrido[2,3-b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 267.13718 Da
Monoisotopic Mass: 2.7
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]+	268.14446	161.8
[M+Na]+	290.12640	171.2
[M-H]-	266.12990	164.9
[M+NH4]+	285.17100	176.2
[M+K]+	306.10034	169.8
[M+H-H2O]+	250.13444	153.0
[M+HCOO]-	312.13538	178.3
[M+CH3COO]-	326.15103	172.7
[M+Na-2H]-	288.11185	168.2
[M]+	267.13663	161.0
[M]-	267.13773	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe