PubChemLite - Brn 0633934 (C28H24ClN5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C28H24ClN5O/c29-21-11-12-25-23(17-21)27(20-7-3-1-4-8-20)30-18-26-31-24(28(35)34(25)26)19-32-13-15-33(16-14-32)22-9-5-2-6-10-22/h1-12,17,19H,13-16,18H2/b24-19+

InChIKey

SBWFIBFWKMJHKM-LYBHJNIJSA-N

Compound name

(2E)-8-chloro-6-phenyl-2-[(4-phenylpiperazin-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]+	482.17421	223.5
[M+Na]+	504.15615	232.1
[M-H]-	480.15965	231.1
[M+NH4]+	499.20075	227.8
[M+K]+	520.13009	224.7
[M+H-H2O]+	464.16419	207.3
[M+HCOO]-	526.16513	229.0
[M+CH3COO]-	540.18078	228.7
[M+Na-2H]-	502.14160	221.0
[M]+	481.16638	218.3
[M]-	481.16748	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17421

223.5

[M+Na]+

504.15615

232.1

[M-H]-

480.15965

231.1

[M+NH4]+

499.20075

227.8

[M+K]+

520.13009

224.7

[M+H-H2O]+

464.16419

207.3

[M+HCOO]-

526.16513

229.0

[M+CH3COO]-

540.18078

228.7

[M+Na-2H]-

502.14160

221.0

[M]+

481.16638

218.3

[M]-

481.16748

218.3

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

Brn 0633934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe