PubChemLite - Brn 0632856 (C25H26ClN5O)

Structural Information

Molecular Formula

SMILES

CCCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C25H26ClN5O/c1-2-10-29-11-13-30(14-12-29)17-21-25(32)31-22-9-8-19(26)15-20(22)24(27-16-23(31)28-21)18-6-4-3-5-7-18/h3-9,15,17H,2,10-14,16H2,1H3/b21-17+

InChIKey

AFJGSQRHEBXBJB-HEHNFIMWSA-N

Compound name

(2E)-8-chloro-6-phenyl-2-[(4-propylpiperazin-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]+	448.18988	214.3
[M+Na]+	470.17182	222.9
[M-H]-	446.17532	219.2
[M+NH4]+	465.21642	220.6
[M+K]+	486.14576	216.4
[M+H-H2O]+	430.17986	199.2
[M+HCOO]-	492.18080	219.8
[M+CH3COO]-	506.19645	220.1
[M+Na-2H]-	468.15727	211.6
[M]+	447.18205	210.6
[M]-	447.18315	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18988

214.3

[M+Na]+

470.17182

222.9

[M-H]-

446.17532

219.2

[M+NH4]+

465.21642

220.6

[M+K]+

486.14576

216.4

[M+H-H2O]+

430.17986

199.2

[M+HCOO]-

492.18080

219.8

[M+CH3COO]-

506.19645

220.1

[M+Na-2H]-

468.15727

211.6

[M]+

447.18205

210.6

[M]-

447.18315

210.6

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

Brn 0632856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe