CID 135407186

Chembl321419

Structural Information

Molecular Formula
C17H22N2OS
SMILES
CC1=CC(=CC=C1)/C=C/2\C(C(=O)NC(=N2)SC(C)C)(C)C
InChI
InChI=1S/C17H22N2OS/c1-11(2)21-16-18-14(17(4,5)15(20)19-16)10-13-8-6-7-12(3)9-13/h6-11H,1-5H3,(H,18,19,20)/b14-10+
InChIKey
BEIXQEDADIPOEH-GXDHUFHOSA-N
Compound name
(4E)-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1453 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15258 169.8
[M+Na]+ 325.13452 177.9
[M-H]- 301.13802 172.6
[M+NH4]+ 320.17912 184.7
[M+K]+ 341.10846 171.9
[M+H-H2O]+ 285.14256 162.6
[M+HCOO]- 347.14350 180.8
[M+CH3COO]- 361.15915 202.2
[M+Na-2H]- 323.11997 168.7
[M]+ 302.14475 169.8
[M]- 302.14585 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.