CID 155543744

Chembl4525779

Structural Information

Molecular Formula

C₁₉H₁₈ClN₅

SMILES

CN1CCN(CC1C#N)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42

InChI

InChI=1S/C19H18ClN5/c1-24-8-9-25(12-14(24)11-21)19-15-4-2-3-5-16(15)22-17-7-6-13(20)10-18(17)23-19/h2-7,10,14,22H,8-9,12H2,1H3

InChIKey

TWMYRETUXQDSJQ-UHFFFAOYSA-N

Compound name

4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.12506 Da
Monoisotopic Mass: 2.9
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]+	352.132336	182.1
[M+Na]+	374.114278	193.2
[M-H]-	350.117784	182.4
[M+NH4]+	369.158883	190.3
[M+K]+	390.088218	186.0
[M+H-H2O]+	334.122320	164.4
[M+HCOO]-	396.123261	186.3
[M+CH3COO]-	410.138911	188.4
[M+Na-2H]-	372.099726	184.9
[M]+	351.12451142	172.6
[M]-	351.12560858	172.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.