PubChemLite - 1-[4-[chloro(phenyl)methylene]-1-piperidyl]-2-(4,7-dimethoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (C23H22ClN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22ClN3O4/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

POCIFSOFCYIUJZ-UHFFFAOYSA-N

Compound name

1-[4-[chloro(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]+	440.13716	201.9
[M+Na]+	462.11910	208.0
[M-H]-	438.12260	207.0
[M+NH4]+	457.16370	209.2
[M+K]+	478.09304	201.4
[M+H-H2O]+	422.12714	191.3
[M+HCOO]-	484.12808	210.2
[M+CH3COO]-	498.14373	209.1
[M+Na-2H]-	460.10455	199.1
[M]+	439.12933	203.2
[M]-	439.13043	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.13716

201.9

[M+Na]+

462.11910

208.0

[M-H]-

438.12260

207.0

[M+NH4]+

457.16370

209.2

[M+K]+

478.09304

201.4

[M+H-H2O]+

422.12714

191.3

[M+HCOO]-

484.12808

210.2

[M+CH3COO]-

498.14373

209.1

[M+Na-2H]-

460.10455

199.1

[M]+

439.12933

203.2

[M]-

439.13043

203.2

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

1-[4-[chloro(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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