PubChemLite - Nsc641201 (C32H22Cl2N2O)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)N=C1C4=CC(=C(C=C4)Cl)Cl)C5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C32H22Cl2N2O/c33-26-14-12-24(17-27(26)34)30-19-29(23-11-10-20-6-4-5-9-22(20)16-23)35-28-15-13-25(18-31(28)36-30)32(37)21-7-2-1-3-8-21/h1-18,29,35H,19H2

InChIKey

ZSFVSIQPWRXJSO-UHFFFAOYSA-N

Compound name

[4-(3,4-dichlorophenyl)-2-naphthalen-2-yl-2,3-dihydro-1H-1,5-benzodiazepin-7-yl]-phenylmethanone

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]+	521.11818	228.0
[M+Na]+	543.10012	237.6
[M-H]-	519.10362	237.1
[M+NH4]+	538.14472	233.2
[M+K]+	559.07406	231.3
[M+H-H2O]+	503.10816	215.7
[M+HCOO]-	565.10910	232.4
[M+CH3COO]-	579.12475	233.9
[M+Na-2H]-	541.08557	228.4
[M]+	520.11035	226.5
[M]-	520.11145	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.11818

228.0

[M+Na]+

543.10012

237.6

[M-H]-

519.10362

237.1

[M+NH4]+

538.14472

233.2

[M+K]+

559.07406

231.3

[M+H-H2O]+

503.10816

215.7

[M+HCOO]-

565.10910

232.4

[M+CH3COO]-

579.12475

233.9

[M+Na-2H]-

541.08557

228.4

[M]+

520.11035

226.5

[M]-

520.11145

226.5

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

Nsc641201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe