PubChemLite - 83736-28-1 (C25H23Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CN1C(CN=C(C2=C1C=C(C=C2)OC)C3=C(C=C(C=C3)Cl)Cl)CNC(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H23Cl2N3O2/c1-30-18(15-29-25(31)16-6-4-3-5-7-16)14-28-24(20-10-8-17(26)12-22(20)27)21-11-9-19(32-2)13-23(21)30/h3-13,18H,14-15H2,1-2H3,(H,29,31)

InChIKey

LDXDBRXOBCDSDZ-UHFFFAOYSA-N

Compound name

N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide

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]+	468.12401	211.4
[M+Na]+	490.10595	220.9
[M-H]-	466.10945	219.1
[M+NH4]+	485.15055	219.2
[M+K]+	506.07989	218.2
[M+H-H2O]+	450.11399	200.3
[M+HCOO]-	512.11493	220.2
[M+CH3COO]-	526.13058	219.2
[M+Na-2H]-	488.09140	211.9
[M]+	467.11618	213.6
[M]-	467.11728	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12401

211.4

[M+Na]+

490.10595

220.9

[M-H]-

466.10945

219.1

[M+NH4]+

485.15055

219.2

[M+K]+

506.07989

218.2

[M+H-H2O]+

450.11399

200.3

[M+HCOO]-

512.11493

220.2

[M+CH3COO]-

526.13058

219.2

[M+Na-2H]-

488.09140

211.9

[M]+

467.11618

213.6

[M]-

467.11728

213.6

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

83736-28-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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