PubChemLite - Pfl241 (C22H22ClN5O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=CC(=N1)C2=C(C3=C(N2)C(=CNC3=O)CCOC)NC4=C(C(=CC=C4)Cl)OC

InChI

InChI=1S/C22H22ClN5O3/c1-12-24-9-7-15(26-12)19-20(27-16-6-4-5-14(23)21(16)31-3)17-18(28-19)13(8-10-30-2)11-25-22(17)29/h4-7,9,11,27-28H,8,10H2,1-3H3,(H,25,29)

InChIKey

MPNJSBCDWRRQSK-UHFFFAOYSA-N

Compound name

3-(3-chloro-2-methoxyanilino)-7-(2-methoxyethyl)-2-(2-methylpyrimidin-4-yl)-1,5-dihydropyrrolo[3,2-c]pyridin-4-one

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]+	440.14838	205.1
[M+Na]+	462.13032	216.2
[M-H]-	438.13382	209.5
[M+NH4]+	457.17492	211.5
[M+K]+	478.10426	207.1
[M+H-H2O]+	422.13836	193.9
[M+HCOO]-	484.13930	218.2
[M+CH3COO]-	498.15495	213.3
[M+Na-2H]-	460.11577	206.6
[M]+	439.14055	211.2
[M]-	439.14165	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.14838

205.1

[M+Na]+

462.13032

216.2

[M-H]-

438.13382

209.5

[M+NH4]+

457.17492

211.5

[M+K]+

478.10426

207.1

[M+H-H2O]+

422.13836

193.9

[M+HCOO]-

484.13930

218.2

[M+CH3COO]-

498.15495

213.3

[M+Na-2H]-

460.11577

206.6

[M]+

439.14055

211.2

[M]-

439.14165

211.2

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

Pfl241

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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