CID 54100

5h-dibenzo(b,e)(1,4)diazepin-11-one, 10,11-dihydro-10-(2-(dimethylamino)ethyl)-7-methoxy-

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₂

SMILES

CN(C)CCN1C2=C(C=C(C=C2)OC)NC3=CC=CC=C3C1=O

InChI

InChI=1S/C18H21N3O2/c1-20(2)10-11-21-17-9-8-13(23-3)12-16(17)19-15-7-5-4-6-14(15)18(21)22/h4-9,12,19H,10-11H2,1-3H3

InChIKey

PUOCOYOUPSVYDO-UHFFFAOYSA-N

Compound name

5-[2-(dimethylamino)ethyl]-2-methoxy-11H-benzo[b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.1634 Da
Monoisotopic Mass: 2.6
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]+	312.170676	172.6
[M+Na]+	334.152618	179.7
[M-H]-	310.156124	176.8
[M+NH4]+	329.197223	186.1
[M+K]+	350.126558	179.9
[M+H-H2O]+	294.160660	164.4
[M+HCOO]-	356.161601	190.0
[M+CH3COO]-	370.177251	212.8
[M+Na-2H]-	332.138066	177.6
[M]+	311.16285142	172.1
[M]-	311.16394858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.