PubChemLite - 1h-imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-8-chloro-2-((4-(2-hydroxyethyl)-1-piperazinyl)methylene)-6-phenyl- (C24H24ClN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCO)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C24H24ClN5O2/c25-18-6-7-21-19(14-18)23(17-4-2-1-3-5-17)26-15-22-27-20(24(32)30(21)22)16-29-10-8-28(9-11-29)12-13-31/h1-7,14,16,31H,8-13,15H2/b20-16+

InChIKey

DTMFRFJEHJKXLZ-CAPFRKAQSA-N

Compound name

(2E)-8-chloro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]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]+	450.16915	212.4
[M+Na]+	472.15109	220.8
[M-H]-	448.15459	216.5
[M+NH4]+	467.19569	218.0
[M+K]+	488.12503	214.9
[M+H-H2O]+	432.15913	197.9
[M+HCOO]-	494.16007	217.1
[M+CH3COO]-	508.17572	218.0
[M+Na-2H]-	470.13654	210.2
[M]+	449.16132	208.3
[M]-	449.16242	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.16915

212.4

[M+Na]+

472.15109

220.8

[M-H]-

448.15459

216.5

[M+NH4]+

467.19569

218.0

[M+K]+

488.12503

214.9

[M+H-H2O]+

432.15913

197.9

[M+HCOO]-

494.16007

217.1

[M+CH3COO]-

508.17572

218.0

[M+Na-2H]-

470.13654

210.2

[M]+

449.16132

208.3

[M]-

449.16242

208.3

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-((4-(2-hydroxyethyl)-1-piperazinyl)methylene)-6-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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