CID 3045836

61197-52-2

Structural Information

Molecular Formula

C₂₂H₁₉ClN₄O₂

SMILES

C1COCCN1/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C22H19ClN4O2/c23-16-6-7-19-17(12-16)21(15-4-2-1-3-5-15)24-13-20-25-18(22(28)27(19)20)14-26-8-10-29-11-9-26/h1-7,12,14H,8-11,13H2/b18-14+

InChIKey

JAMRJAYJPJMQJT-NBVRZTHBSA-N

Compound name

(2E)-8-chloro-2-(morpholin-4-ylmethylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 406.11966 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]+	407.126936	199.4
[M+Na]+	429.108878	208.5
[M-H]-	405.112384	206.5
[M+NH4]+	424.153483	207.2
[M+K]+	445.082818	204.3
[M+H-H2O]+	389.116920	186.2
[M+HCOO]-	451.117861	206.6
[M+CH3COO]-	465.133511	207.0
[M+Na-2H]-	427.094326	199.3
[M]+	406.11911142	196.0
[M]-	406.12020858	196.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.