PubChemLite - 88709-67-5 (C25H29N5OS)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2(C(=C(NC2=O)SCCN3CCCCC3)C#N)C4=CN=CC=C4

InChI

InChI=1S/C25H29N5OS/c1-29(2)21-10-8-19(9-11-21)25(20-7-6-12-27-18-20)22(17-26)23(28-24(25)31)32-16-15-30-13-4-3-5-14-30/h6-12,18H,3-5,13-16H2,1-2H3,(H,28,31)

InChIKey

OETGPRMHHMEAHO-UHFFFAOYSA-N

Compound name

4-[4-(dimethylamino)phenyl]-5-oxo-2-(2-piperidin-1-ylethylsulfanyl)-4-pyridin-3-yl-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]+	448.21658	209.2
[M+Na]+	470.19852	216.3
[M-H]-	446.20202	214.4
[M+NH4]+	465.24312	216.2
[M+K]+	486.17246	206.9
[M+H-H2O]+	430.20656	191.4
[M+HCOO]-	492.20750	216.2
[M+CH3COO]-	506.22315	214.2
[M+Na-2H]-	468.18397	205.4
[M]+	447.20875	201.9
[M]-	447.20985	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.21658

209.2

[M+Na]+

470.19852

216.3

[M-H]-

446.20202

214.4

[M+NH4]+

465.24312

216.2

[M+K]+

486.17246

206.9

[M+H-H2O]+

430.20656

191.4

[M+HCOO]-

492.20750

216.2

[M+CH3COO]-

506.22315

214.2

[M+Na-2H]-

468.18397

205.4

[M]+

447.20875

201.9

[M]-

447.20985

201.9

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

88709-67-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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