PubChemLite - 1h-imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-8-chloro-6-(2-chlorophenyl)-2-((4-methyl-1-piperazinyl)methylene)- (C23H21Cl2N5O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H21Cl2N5O/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

RILKOHQJWBBGCZ-XMHGGMMESA-N

Compound name

(2E)-8-chloro-6-(2-chlorophenyl)-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]+	454.11958	210.9
[M+Na]+	476.10152	222.2
[M-H]-	452.10502	215.5
[M+NH4]+	471.14612	218.0
[M+K]+	492.07546	215.9
[M+H-H2O]+	436.10956	195.7
[M+HCOO]-	498.11050	212.5
[M+CH3COO]-	512.12615	217.3
[M+Na-2H]-	474.08697	208.0
[M]+	453.11175	208.3
[M]-	453.11285	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.11958

210.9

[M+Na]+

476.10152

222.2

[M-H]-

452.10502

215.5

[M+NH4]+

471.14612

218.0

[M+K]+

492.07546

215.9

[M+H-H2O]+

436.10956

195.7

[M+HCOO]-

498.11050

212.5

[M+CH3COO]-

512.12615

217.3

[M+Na-2H]-

474.08697

208.0

[M]+

453.11175

208.3

[M]-

453.11285

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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