PubChemLite - Brn 0719765 (C21H20Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CC1(OCC(O1)COC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl)C

InChI

InChI=1S/C21H20Cl2N2O4/c1-21(2)28-11-13(29-21)10-27-20-19(26)24-17-8-7-12(22)9-15(17)18(25-20)14-5-3-4-6-16(14)23/h3-9,13,20H,10-11H2,1-2H3,(H,24,26)

InChIKey

VBZYZPGFGASZPJ-UHFFFAOYSA-N

Compound name

7-chloro-5-(2-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,3-dihydro-1,4-benzodiazepin-2-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]+	435.08730	199.5
[M+Na]+	457.06924	209.9
[M-H]-	433.07274	207.8
[M+NH4]+	452.11384	209.1
[M+K]+	473.04318	208.7
[M+H-H2O]+	417.07728	189.7
[M+HCOO]-	479.07822	204.6
[M+CH3COO]-	493.09387	208.4
[M+Na-2H]-	455.05469	199.2
[M]+	434.07947	201.6
[M]-	434.08057	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.08730

199.5

[M+Na]+

457.06924

209.9

[M-H]-

433.07274

207.8

[M+NH4]+

452.11384

209.1

[M+K]+

473.04318

208.7

[M+H-H2O]+

417.07728

189.7

[M+HCOO]-

479.07822

204.6

[M+CH3COO]-

493.09387

208.4

[M+Na-2H]-

455.05469

199.2

[M]+

434.07947

201.6

[M]-

434.08057

201.6

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

Brn 0719765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe