PubChemLite - Schembl12828711 (C23H19ClN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19ClN4O3/c1-31-18-13-27-22(24)20-19(18)17(12-26-20)21(29)23(30)28-9-7-15(8-10-28)16(11-25)14-5-3-2-4-6-14/h2-6,12-13,26H,7-10H2,1H3

InChIKey

BSRIEAUBMRIKFO-UHFFFAOYSA-N

Compound name

2-[1-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	435.12184	204.6
[M+Na]+	457.10378	213.2
[M-H]-	433.10728	206.8
[M+NH4]+	452.14838	210.6
[M+K]+	473.07772	202.8
[M+H-H2O]+	417.11182	187.3
[M+HCOO]-	479.11276	209.8
[M+CH3COO]-	493.12841	209.7
[M+Na-2H]-	455.08923	200.9
[M]+	434.11401	198.6
[M]-	434.11511	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.12184

204.6

[M+Na]+

457.10378

213.2

[M-H]-

433.10728

206.8

[M+NH4]+

452.14838

210.6

[M+K]+

473.07772

202.8

[M+H-H2O]+

417.11182

187.3

[M+HCOO]-

479.11276

209.8

[M+CH3COO]-

493.12841

209.7

[M+Na-2H]-

455.08923

200.9

[M]+

434.11401

198.6

[M]-

434.11511

198.6

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

Schembl12828711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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