PubChemLite - Brn 0632677 (C24H24ClN5O)

Structural Information

Molecular Formula

SMILES

C/C(=C/1\C(=O)N2C(=N1)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4)/N5CCN(CC5)C

InChI

InChI=1S/C24H24ClN5O/c1-16(29-12-10-28(2)11-13-29)22-24(31)30-20-9-8-18(25)14-19(20)23(26-15-21(30)27-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3/b22-16-

InChIKey

RCOAAECVTSIGJH-JWGURIENSA-N

Compound name

(2Z)-8-chloro-2-[1-(4-methylpiperazin-1-yl)ethylidene]-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	208.6
[M+Na]+	456.15615	217.5
[M-H]-	432.15965	214.0
[M+NH4]+	451.20075	215.5
[M+K]+	472.13009	211.8
[M+H-H2O]+	416.16419	194.2
[M+HCOO]-	478.16513	213.7
[M+CH3COO]-	492.18078	215.0
[M+Na-2H]-	454.14160	205.8
[M]+	433.16638	204.4
[M]-	433.16748	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17421

208.6

[M+Na]+

456.15615

217.5

[M-H]-

432.15965

214.0

[M+NH4]+

451.20075

215.5

[M+K]+

472.13009

211.8

[M+H-H2O]+

416.16419

194.2

[M+HCOO]-

478.16513

213.7

[M+CH3COO]-

492.18078

215.0

[M+Na-2H]-

454.14160

205.8

[M]+

433.16638

204.4

[M]-

433.16748

204.4

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

Brn 0632677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe