CID 36034

32038-67-8

Structural Information

Molecular Formula

C₁₈H₂₀ClN₃O

SMILES

CN(C)CCCN1C2=CC=CC=C2NC(=O)C3=C1C=C(C=C3)Cl

InChI

InChI=1S/C18H20ClN3O/c1-21(2)10-5-11-22-16-7-4-3-6-15(16)20-18(23)14-9-8-13(19)12-17(14)22/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,23)

InChIKey

BJLTVCAEXRWEGY-UHFFFAOYSA-N

Compound name

9-chloro-11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 329.1295 Da
Monoisotopic Mass: 4.0
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]+	330.136776	175.3
[M+Na]+	352.118718	184.0
[M-H]-	328.122224	179.0
[M+NH4]+	347.163323	189.2
[M+K]+	368.092658	182.1
[M+H-H2O]+	312.126760	167.1
[M+HCOO]-	374.127701	188.3
[M+CH3COO]-	388.143351	185.3
[M+Na-2H]-	350.104166	179.9
[M]+	329.12895142	175.5
[M]-	329.13004858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.