PubChemLite - Brn 0865579 (C23H20ClN5O2)

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)C=O

InChI

InChI=1S/C23H20ClN5O2/c24-17-6-7-20-18(12-17)22(16-4-2-1-3-5-16)25-13-21-26-19(23(31)29(20)21)14-27-8-10-28(15-30)11-9-27/h1-7,12,14-15H,8-11,13H2/b19-14+

InChIKey

ABEXNVZPPKWUGG-XMHGGMMESA-N

Compound name

4-[(E)-(8-chloro-1-oxo-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-2-ylidene)methyl]piperazine-1-carbaldehyde

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]+	434.13783	208.1
[M+Na]+	456.11977	217.7
[M-H]-	432.12327	213.6
[M+NH4]+	451.16437	214.9
[M+K]+	472.09371	211.9
[M+H-H2O]+	416.12781	193.5
[M+HCOO]-	478.12875	214.7
[M+CH3COO]-	492.14440	214.7
[M+Na-2H]-	454.10522	206.6
[M]+	433.13000	204.6
[M]-	433.13110	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.13783

208.1

[M+Na]+

456.11977

217.7

[M-H]-

432.12327

213.6

[M+NH4]+

451.16437

214.9

[M+K]+

472.09371

211.9

[M+H-H2O]+

416.12781

193.5

[M+HCOO]-

478.12875

214.7

[M+CH3COO]-

492.14440

214.7

[M+Na-2H]-

454.10522

206.6

[M]+

433.13000

204.6

[M]-

433.13110

204.6

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

Brn 0865579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe