PubChemLite - Brn 0858127 (C26H21ClN4O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)/C=C/2\C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C26H21ClN4O/c1-30(2)20-11-8-17(9-12-20)14-22-26(32)31-23-13-10-19(27)15-21(23)25(28-16-24(31)29-22)18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b22-14+

InChIKey

XTMWGZJJZZNGKH-HYARGMPZSA-N

Compound name

(2E)-8-chloro-2-[[4-(dimethylamino)phenyl]methylidene]-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]+	441.14766	211.7
[M+Na]+	463.12960	222.0
[M-H]-	439.13310	221.8
[M+NH4]+	458.17420	221.6
[M+K]+	479.10354	217.3
[M+H-H2O]+	423.13764	199.7
[M+HCOO]-	485.13858	225.2
[M+CH3COO]-	499.15423	220.3
[M+Na-2H]-	461.11505	211.9
[M]+	440.13983	212.5
[M]-	440.14093	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.14766

211.7

[M+Na]+

463.12960

222.0

[M-H]-

439.13310

221.8

[M+NH4]+

458.17420

221.6

[M+K]+

479.10354

217.3

[M+H-H2O]+

423.13764

199.7

[M+HCOO]-

485.13858

225.2

[M+CH3COO]-

499.15423

220.3

[M+Na-2H]-

461.11505

211.9

[M]+

440.13983

212.5

[M]-

440.14093

212.5

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

Brn 0858127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe