PubChemLite - Brn 0632676 (C24H24ClN5O)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C24H24ClN5O/c1-2-28-10-12-29(13-11-28)16-20-24(31)30-21-9-8-18(25)14-19(21)23(26-15-22(30)27-20)17-6-4-3-5-7-17/h3-9,14,16H,2,10-13,15H2,1H3/b20-16+

InChIKey

OWQWHHBFJRPTIK-CAPFRKAQSA-N

Compound name

(2E)-8-chloro-2-[(4-ethylpiperazin-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]+	434.17421	210.2
[M+Na]+	456.15615	219.3
[M-H]-	432.15965	215.4
[M+NH4]+	451.20075	217.1
[M+K]+	472.13009	213.0
[M+H-H2O]+	416.16419	195.4
[M+HCOO]-	478.16513	216.1
[M+CH3COO]-	492.18078	216.5
[M+Na-2H]-	454.14160	208.0
[M]+	433.16638	206.3
[M]-	433.16748	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17421

210.2

[M+Na]+

456.15615

219.3

[M-H]-

432.15965

215.4

[M+NH4]+

451.20075

217.1

[M+K]+

472.13009

213.0

[M+H-H2O]+

416.16419

195.4

[M+HCOO]-

478.16513

216.1

[M+CH3COO]-

492.18078

216.5

[M+Na-2H]-

454.14160

208.0

[M]+

433.16638

206.3

[M]-

433.16748

206.3

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

Brn 0632676

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe