PubChemLite - Brn 0632855 (C25H26ClN5O)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCN(CC1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

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

InChIKey

PHDXRFOMFMQIHJ-LTGZKZEYSA-N

Compound name

(2E)-8-chloro-6-phenyl-2-[(4-propan-2-ylpiperazin-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	212.7
[M+Na]+	470.17182	221.1
[M-H]-	446.17532	217.9
[M+NH4]+	465.21642	219.0
[M+K]+	486.14576	215.2
[M+H-H2O]+	430.17986	198.1
[M+HCOO]-	492.18080	217.4
[M+CH3COO]-	506.19645	218.6
[M+Na-2H]-	468.15727	209.3
[M]+	447.18205	208.7
[M]-	447.18315	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18988

212.7

[M+Na]+

470.17182

221.1

[M-H]-

446.17532

217.9

[M+NH4]+

465.21642

219.0

[M+K]+

486.14576

215.2

[M+H-H2O]+

430.17986

198.1

[M+HCOO]-

492.18080

217.4

[M+CH3COO]-

506.19645

218.6

[M+Na-2H]-

468.15727

209.3

[M]+

447.18205

208.7

[M]-

447.18315

208.7

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

Brn 0632855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe