PubChemLite - 82802-90-2 (C25H22BrClN2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3C4=C(C=C(C=C4)Cl)N=C(CN3CCC2=C1)C5=CC=C(C=C5)Br)OC

InChI

InChI=1S/C25H22BrClN2O2/c1-30-23-11-16-9-10-29-14-22(15-3-5-17(26)6-4-15)28-21-12-18(27)7-8-19(21)25(29)20(16)13-24(23)31-2/h3-8,11-13,25H,9-10,14H2,1-2H3

InChIKey

OBTKTJQZOARFME-UHFFFAOYSA-N

Compound name

6-(4-bromophenyl)-3-chloro-12,13-dimethoxy-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine

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]+	497.06261	212.0
[M+Na]+	519.04455	224.2
[M-H]-	495.04805	221.3
[M+NH4]+	514.08915	224.2
[M+K]+	535.01849	214.9
[M+H-H2O]+	479.05259	209.0
[M+HCOO]-	541.05353	220.0
[M+CH3COO]-	555.06918	221.7
[M+Na-2H]-	517.03000	215.4
[M]+	496.05478	230.5
[M]-	496.05588	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.06261

212.0

[M+Na]+

519.04455

224.2

[M-H]-

495.04805

221.3

[M+NH4]+

514.08915

224.2

[M+K]+

535.01849

214.9

[M+H-H2O]+

479.05259

209.0

[M+HCOO]-

541.05353

220.0

[M+CH3COO]-

555.06918

221.7

[M+Na-2H]-

517.03000

215.4

[M]+

496.05478

230.5

[M]-

496.05588

230.5

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

82802-90-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe