PubChemLite - Brn 4601625 (C21H17Cl2N3O3)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NC(=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl)C(=O)OC

InChI

InChI=1S/C21H17Cl2N3O3/c1-11-20(27)25-19(21(28)29-2)17-10-24-18(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)26(11)17/h3-9,11H,10H2,1-2H3,(H,25,27)

InChIKey

KOITWJUDTGYBKC-UHFFFAOYSA-N

Compound name

methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate

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]+	430.07198	196.0
[M+Na]+	452.05392	207.7
[M-H]-	428.05742	199.9
[M+NH4]+	447.09852	205.0
[M+K]+	468.02786	204.9
[M+H-H2O]+	412.06196	185.9
[M+HCOO]-	474.06290	200.1
[M+CH3COO]-	488.07855	204.3
[M+Na-2H]-	450.03937	197.1
[M]+	429.06415	197.2
[M]-	429.06525	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.07198

196.0

[M+Na]+

452.05392

207.7

[M-H]-

428.05742

199.9

[M+NH4]+

447.09852

205.0

[M+K]+

468.02786

204.9

[M+H-H2O]+

412.06196

185.9

[M+HCOO]-

474.06290

200.1

[M+CH3COO]-

488.07855

204.3

[M+Na-2H]-

450.03937

197.1

[M]+

429.06415

197.2

[M]-

429.06525

197.2

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

Brn 4601625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe