PubChemLite - 88709-68-6 (C24H27N5OS)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2(C(=C(NC2=O)SCCN3CCCC3)C#N)C4=CN=CC=C4

InChI

InChI=1S/C24H27N5OS/c1-28(2)20-9-7-18(8-10-20)24(19-6-5-11-26-17-19)21(16-25)22(27-23(24)30)31-15-14-29-12-3-4-13-29/h5-11,17H,3-4,12-15H2,1-2H3,(H,27,30)

InChIKey

SWBZNTZNQHZYIL-UHFFFAOYSA-N

Compound name

4-[4-(dimethylamino)phenyl]-5-oxo-4-pyridin-3-yl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrrole-3-carbonitrile

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]+	434.20091	206.1
[M+Na]+	456.18285	214.7
[M-H]-	432.18635	212.4
[M+NH4]+	451.22745	215.6
[M+K]+	472.15679	205.8
[M+H-H2O]+	416.19089	189.2
[M+HCOO]-	478.19183	215.7
[M+CH3COO]-	492.20748	212.3
[M+Na-2H]-	454.16830	201.0
[M]+	433.19308	200.9
[M]-	433.19418	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.20091

206.1

[M+Na]+

456.18285

214.7

[M-H]-

432.18635

212.4

[M+NH4]+

451.22745

215.6

[M+K]+

472.15679

205.8

[M+H-H2O]+

416.19089

189.2

[M+HCOO]-

478.19183

215.7

[M+CH3COO]-

492.20748

212.3

[M+Na-2H]-

454.16830

201.0

[M]+

433.19308

200.9

[M]-

433.19418

200.9

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

88709-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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