CID 11717128

3-[(3,5-dimethylphenyl)methyl]-1-(3-thienylmethyl)-4-thioxo-pyrimidin-2-one

Structural Information

Molecular Formula
C18H18N2OS2
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC3=CSC=C3)C
InChI
InChI=1S/C18H18N2OS2/c1-13-7-14(2)9-16(8-13)11-20-17(22)3-5-19(18(20)21)10-15-4-6-23-12-15/h3-9,12H,10-11H2,1-2H3
InChIKey
BOIWVQALIHFJCD-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-4-sulfanylidene-1-(thiophen-3-ylmethyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.08606 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09334 177.0
[M+Na]+ 365.07528 189.4
[M-H]- 341.07878 185.5
[M+NH4]+ 360.11988 191.4
[M+K]+ 381.04922 181.0
[M+H-H2O]+ 325.08332 169.4
[M+HCOO]- 387.08426 190.1
[M+CH3COO]- 401.09991 188.7
[M+Na-2H]- 363.06073 174.2
[M]+ 342.08551 182.1
[M]- 342.08661 182.1
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.