PubChemLite - Brn 4596989 (C21H17Cl2N3O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@]1(CCC(=O)N1)C2=NC3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl

InChI

InChI=1S/C21H17Cl2N3O3/c1-29-20(28)21(9-8-18(27)26-21)17-11-24-19(13-4-2-3-5-15(13)23)14-10-12(22)6-7-16(14)25-17/h2-7,10H,8-9,11H2,1H3,(H,26,27)/t21-/m1/s1

InChIKey

DWHXDBSLWAYDJE-OAQYLSRUSA-N

Compound name

methyl (2R)-2-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]-5-oxopyrrolidine-2-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	196.5
[M+Na]+	452.05392	207.2
[M-H]-	428.05742	202.6
[M+NH4]+	447.09852	207.2
[M+K]+	468.02786	203.4
[M+H-H2O]+	412.06196	185.2
[M+HCOO]-	474.06290	202.8
[M+CH3COO]-	488.07855	204.9
[M+Na-2H]-	450.03937	196.2
[M]+	429.06415	196.4
[M]-	429.06525	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.07198

196.5

[M+Na]+

452.05392

207.2

[M-H]-

428.05742

202.6

[M+NH4]+

447.09852

207.2

[M+K]+

468.02786

203.4

[M+H-H2O]+

412.06196

185.2

[M+HCOO]-

474.06290

202.8

[M+CH3COO]-

488.07855

204.9

[M+Na-2H]-

450.03937

196.2

[M]+

429.06415

196.4

[M]-

429.06525

196.4

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

Brn 4596989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe