PubChemLite - Brn 0633187 (C26H28ClN5O)

Structural Information

Molecular Formula

SMILES

CCCCN1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C26H28ClN5O/c1-2-3-11-30-12-14-31(15-13-30)18-22-26(33)32-23-10-9-20(27)16-21(23)25(28-17-24(32)29-22)19-7-5-4-6-8-19/h4-10,16,18H,2-3,11-15,17H2,1H3/b22-18+

InChIKey

IFQOGXFCVMNBTC-RELWKKBWSA-N

Compound name

(2E)-2-[(4-butylpiperazin-1-yl)methylidene]-8-chloro-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]+	462.20552	218.3
[M+Na]+	484.18746	226.5
[M-H]-	460.19096	223.0
[M+NH4]+	479.23206	224.0
[M+K]+	500.16140	219.8
[M+H-H2O]+	444.19550	203.0
[M+HCOO]-	506.19644	223.5
[M+CH3COO]-	520.21209	223.7
[M+Na-2H]-	482.17291	215.1
[M]+	461.19769	214.9
[M]-	461.19879	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.20552

218.3

[M+Na]+

484.18746

226.5

[M-H]-

460.19096

223.0

[M+NH4]+

479.23206

224.0

[M+K]+

500.16140

219.8

[M+H-H2O]+

444.19550

203.0

[M+HCOO]-

506.19644

223.5

[M+CH3COO]-

520.21209

223.7

[M+Na-2H]-

482.17291

215.1

[M]+

461.19769

214.9

[M]-

461.19879

214.9

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

Brn 0633187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe