PubChemLite - 1h-imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-8-chloro-6-(2-fluorophenyl)-2-((4-methyl-1-piperazinyl)methylene)- (C23H21ClFN5O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5F

InChI

InChI=1S/C23H21ClFN5O/c1-28-8-10-29(11-9-28)14-19-23(31)30-20-7-6-15(24)12-17(20)22(26-13-21(30)27-19)16-4-2-3-5-18(16)25/h2-7,12,14H,8-11,13H2,1H3/b19-14+

InChIKey

PSUWKGSVQHDHQG-XMHGGMMESA-N

Compound name

(2E)-8-chloro-6-(2-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-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]+	438.14916	208.3
[M+Na]+	460.13110	218.8
[M-H]-	436.13460	212.8
[M+NH4]+	455.17570	215.3
[M+K]+	476.10504	212.3
[M+H-H2O]+	420.13914	193.0
[M+HCOO]-	482.14008	213.6
[M+CH3COO]-	496.15573	214.8
[M+Na-2H]-	458.11655	205.5
[M]+	437.14133	203.8
[M]-	437.14243	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14916

208.3

[M+Na]+

460.13110

218.8

[M-H]-

436.13460

212.8

[M+NH4]+

455.17570

215.3

[M+K]+

476.10504

212.3

[M+H-H2O]+

420.13914

193.0

[M+HCOO]-

482.14008

213.6

[M+CH3COO]-

496.15573

214.8

[M+Na-2H]-

458.11655

205.5

[M]+

437.14133

203.8

[M]-

437.14243

203.8

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-6-(2-fluorophenyl)-2-((4-methyl-1-piperazinyl)methylene)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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