PubChemLite - 88709-65-3 (C24H27N5O2S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2(C(=C(NC2=O)SCCN3CCOCC3)C#N)C4=CN=CC=C4

InChI

InChI=1S/C24H27N5O2S/c1-28(2)20-7-5-18(6-8-20)24(19-4-3-9-26-17-19)21(16-25)22(27-23(24)30)32-15-12-29-10-13-31-14-11-29/h3-9,17H,10-15H2,1-2H3,(H,27,30)

InChIKey

YIWUESZNABUGHM-UHFFFAOYSA-N

Compound name

4-[4-(dimethylamino)phenyl]-2-(2-morpholin-4-ylethylsulfanyl)-5-oxo-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]+	450.19582	207.1
[M+Na]+	472.17776	214.6
[M-H]-	448.18126	212.8
[M+NH4]+	467.22236	212.8
[M+K]+	488.15170	207.1
[M+H-H2O]+	432.18580	189.4
[M+HCOO]-	494.18674	213.9
[M+CH3COO]-	508.20239	212.4
[M+Na-2H]-	470.16321	204.2
[M]+	449.18799	201.1
[M]-	449.18909	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.19582

207.1

[M+Na]+

472.17776

214.6

[M-H]-

448.18126

212.8

[M+NH4]+

467.22236

212.8

[M+K]+

488.15170

207.1

[M+H-H2O]+

432.18580

189.4

[M+HCOO]-

494.18674

213.9

[M+CH3COO]-

508.20239

212.4

[M+Na-2H]-

470.16321

204.2

[M]+

449.18799

201.1

[M]-

449.18909

201.1

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

88709-65-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe