CID 135503563

Chembl111431

Structural Information

Molecular Formula
C15H18N2OS
SMILES
CC1=CC(=CC=C1)/C=C/2\C(C(=O)NC(=N2)SC)(C)C
InChI
InChI=1S/C15H18N2OS/c1-10-6-5-7-11(8-10)9-12-15(2,3)13(18)17-14(16-12)19-4/h5-9H,1-4H3,(H,16,17,18)/b12-9+
InChIKey
RKYPUUQSFLRZJQ-FMIVXFBMSA-N
Compound name
(4E)-5,5-dimethyl-4-[(3-methylphenyl)methylidene]-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.11398 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12126 161.8
[M+Na]+ 297.10320 171.1
[M-H]- 273.10670 164.9
[M+NH4]+ 292.14780 178.0
[M+K]+ 313.07714 165.0
[M+H-H2O]+ 257.11124 154.8
[M+HCOO]- 319.11218 174.5
[M+CH3COO]- 333.12783 195.4
[M+Na-2H]- 295.08865 162.7
[M]+ 274.11343 161.7
[M]- 274.11453 161.7
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.