PubChemLite - 1h-imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-8-chloro-2-(((2-(dimethylamino)ethyl)methylamino)methylene)-6-phenyl- (C23H24ClN5O)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(C)/C=C/1\C(=O)N2C(=N1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4

InChI

InChI=1S/C23H24ClN5O/c1-27(2)11-12-28(3)15-19-23(30)29-20-10-9-17(24)13-18(20)22(25-14-21(29)26-19)16-7-5-4-6-8-16/h4-10,13,15H,11-12,14H2,1-3H3/b19-15+

InChIKey

VPXAUNXDYQWXQW-XDJHFCHBSA-N

Compound name

(2E)-8-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methylidene]-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one

Related CIDs

2D Structure

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]+	422.17421	204.2
[M+Na]+	444.15615	213.0
[M-H]-	420.15965	212.5
[M+NH4]+	439.20075	215.6
[M+K]+	460.13009	210.7
[M+H-H2O]+	404.16419	192.6
[M+HCOO]-	466.16513	219.2
[M+CH3COO]-	480.18078	213.2
[M+Na-2H]-	442.14160	205.1
[M]+	421.16638	206.8
[M]-	421.16748	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.17421

204.2

[M+Na]+

444.15615

213.0

[M-H]-

420.15965

212.5

[M+NH4]+

439.20075

215.6

[M+K]+

460.13009

210.7

[M+H-H2O]+

404.16419

192.6

[M+HCOO]-

466.16513

219.2

[M+CH3COO]-

480.18078

213.2

[M+Na-2H]-

442.14160

205.1

[M]+

421.16638

206.8

[M]-

421.16748

206.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-8-chloro-2-(((2-(dimethylamino)ethyl)methylamino)methylene)-6-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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