PubChemLite - Schembl1473735 (C22H20N4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CSC=C4)CC3)OC

InChI

InChI=1S/C22H20N4O4S/c1-29-17-11-25-21(30-2)19-18(17)16(10-24-19)20(27)22(28)26-6-3-13(4-7-26)15(9-23)14-5-8-31-12-14/h5,8,10-12,24H,3-4,6-7H2,1-2H3

InChIKey

XPRINEWGYBFNMJ-UHFFFAOYSA-N

Compound name

2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-thiophen-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]+	437.12778	208.6
[M+Na]+	459.10972	217.1
[M-H]-	435.11322	212.4
[M+NH4]+	454.15432	216.6
[M+K]+	475.08366	209.9
[M+H-H2O]+	419.11776	193.4
[M+HCOO]-	481.11870	215.2
[M+CH3COO]-	495.13435	214.4
[M+Na-2H]-	457.09517	202.0
[M]+	436.11995	205.2
[M]-	436.12105	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12778

208.6

[M+Na]+

459.10972

217.1

[M-H]-

435.11322

212.4

[M+NH4]+

454.15432

216.6

[M+K]+

475.08366

209.9

[M+H-H2O]+

419.11776

193.4

[M+HCOO]-

481.11870

215.2

[M+CH3COO]-

495.13435

214.4

[M+Na-2H]-

457.09517

202.0

[M]+

436.11995

205.2

[M]-

436.12105

205.2

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

Schembl1473735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe