PubChemLite - 82808-82-0 (C25H21BrClN2O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)CC[N+]3=C2C4=C(C=C(C=C4)Cl)N=C(C3)C5=CC=C(C=C5)Br)OC

InChI

InChI=1S/C25H21BrClN2O2/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/h3-8,11-13H,9-10,14H2,1-2H3/q+1

InChIKey

KAYYGHVUCISQGR-UHFFFAOYSA-N

Compound name

6-(4-bromophenyl)-3-chloro-12,13-dimethoxy-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium

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]+	496.05478	216.8
[M+Na]+	518.03672	229.2
[M-H]-	494.04022	226.6
[M+NH4]+	513.08132	228.7
[M+K]+	534.01066	215.4
[M+H-H2O]+	478.04476	216.0
[M+HCOO]-	540.04570	225.6
[M+CH3COO]-	554.06135	226.4
[M+Na-2H]-	516.02217	222.7
[M]+	495.04695	235.7
[M]-	495.04805	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.05478

216.8

[M+Na]+

518.03672

229.2

[M-H]-

494.04022

226.6

[M+NH4]+

513.08132

228.7

[M+K]+

534.01066

215.4

[M+H-H2O]+

478.04476

216.0

[M+HCOO]-

540.04570

225.6

[M+CH3COO]-

554.06135

226.4

[M+Na-2H]-

516.02217

222.7

[M]+

495.04695

235.7

[M]-

495.04805

235.7

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

82808-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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