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]+	448.216576	209.2
[M+Na]+	470.198518	216.3
[M-H]-	446.202024	214.4
[M+NH4]+	465.243123	216.2
[M+K]+	486.172458	206.9
[M+H-H2O]+	430.206560	191.4
[M+HCOO]-	492.207501	216.2
[M+CH3COO]-	506.223151	214.2
[M+Na-2H]-	468.183966	205.4
[M]+	447.20875142	201.9
[M]-	447.20984858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.216576

209.2

[M+Na]+

470.198518

216.3

[M-H]-

446.202024

214.4

[M+NH4]+

465.243123

216.2

[M+K]+

486.172458

206.9

[M+H-H2O]+

430.206560

191.4

[M+HCOO]-

492.207501

216.2

[M+CH3COO]-

506.223151

214.2

[M+Na-2H]-

468.183966

205.4

[M]+

447.20875142

201.9

[M]-

447.20984858

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

Patent stripe