PubChemLite - Schembl1475610 (C21H19N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CN=CS4)CC3)OC

InChI

InChI=1S/C21H19N5O4S/c1-29-15-9-25-20(30-2)18-17(15)14(8-24-18)19(27)21(28)26-5-3-12(4-6-26)13(7-22)16-10-23-11-31-16/h8-11,24H,3-6H2,1-2H3

InChIKey

PKOWUEPFAADCCU-UHFFFAOYSA-N

Compound name

2-[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-(1,3-thiazol-5-yl)acetonitrile

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]+	438.12306	205.1
[M+Na]+	460.10500	213.6
[M-H]-	436.10850	207.7
[M+NH4]+	455.14960	211.7
[M+K]+	476.07894	206.8
[M+H-H2O]+	420.11304	189.3
[M+HCOO]-	482.11398	210.7
[M+CH3COO]-	496.12963	210.6
[M+Na-2H]-	458.09045	199.0
[M]+	437.11523	201.7
[M]-	437.11633	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.12306

205.1

[M+Na]+

460.10500

213.6

[M-H]-

436.10850

207.7

[M+NH4]+

455.14960

211.7

[M+K]+

476.07894

206.8

[M+H-H2O]+

420.11304

189.3

[M+HCOO]-

482.11398

210.7

[M+CH3COO]-

496.12963

210.6

[M+Na-2H]-

458.09045

199.0

[M]+

437.11523

201.7

[M]-

437.11633

201.7

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

Schembl1475610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe