PubChemLite - Schembl12828753 (C22H18ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H18ClN5O3/c1-31-17-12-27-21(23)19-18(17)16(11-26-19)20(29)22(30)28-7-4-13(5-8-28)15(9-24)14-3-2-6-25-10-14/h2-3,6,10-12,26H,4-5,7-8H2,1H3

InChIKey

CUUQURXSDJNDOS-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-pyridin-3-ylacetonitrile

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]+	436.11708	201.6
[M+Na]+	458.09902	210.0
[M-H]-	434.10252	202.4
[M+NH4]+	453.14362	206.1
[M+K]+	474.07296	200.1
[M+H-H2O]+	418.10706	183.4
[M+HCOO]-	480.10800	205.7
[M+CH3COO]-	494.12365	206.3
[M+Na-2H]-	456.08447	198.5
[M]+	435.10925	195.5
[M]-	435.11035	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.11708

201.6

[M+Na]+

458.09902

210.0

[M-H]-

434.10252

202.4

[M+NH4]+

453.14362

206.1

[M+K]+

474.07296

200.1

[M+H-H2O]+

418.10706

183.4

[M+HCOO]-

480.10800

205.7

[M+CH3COO]-

494.12365

206.3

[M+Na-2H]-

456.08447

198.5

[M]+

435.10925

195.5

[M]-

435.11035

195.5

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

Schembl12828753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe