PubChemLite - 1-[4-[bromo(phenyl)methylene]-1-piperidyl]-2-(4,7-dimethoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (C23H22BrN3O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)Br)CC3)OC

InChI

InChI=1S/C23H22BrN3O4/c1-30-17-13-26-22(31-2)20-18(17)16(12-25-20)21(28)23(29)27-10-8-15(9-11-27)19(24)14-6-4-3-5-7-14/h3-7,12-13,25H,8-11H2,1-2H3

InChIKey

XGQWHPNNXPOKNU-UHFFFAOYSA-N

Compound name

1-[4-[bromo(phenyl)methylidene]piperidin-1-yl]-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

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]+	484.08666	205.6
[M+Na]+	506.06860	213.1
[M-H]-	482.07210	213.0
[M+NH4]+	501.11320	214.5
[M+K]+	522.04254	201.1
[M+H-H2O]+	466.07664	202.2
[M+HCOO]-	528.07758	216.6
[M+CH3COO]-	542.09323	228.1
[M+Na-2H]-	504.05405	204.2
[M]+	483.07883	223.1
[M]-	483.07993	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.08666

205.6

[M+Na]+

506.06860

213.1

[M-H]-

482.07210

213.0

[M+NH4]+

501.11320

214.5

[M+K]+

522.04254

201.1

[M+H-H2O]+

466.07664

202.2

[M+HCOO]-

528.07758

216.6

[M+CH3COO]-

542.09323

228.1

[M+Na-2H]-

504.05405

204.2

[M]+

483.07883

223.1

[M]-

483.07993

223.1

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

1-[4-[bromo(phenyl)methylene]-1-piperidyl]-2-(4,7-dimethoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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