CID 11595038

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

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC3=COC=C3)C
InChI
InChI=1S/C18H18N2O2S/c1-13-7-14(2)9-16(8-13)11-20-17(23)3-5-19(18(20)21)10-15-4-6-22-12-15/h3-9,12H,10-11H2,1-2H3
InChIKey
XJXYWLWLXFPHHV-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(furan-3-ylmethyl)-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.1089 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11618 175.7
[M+Na]+ 349.09812 187.8
[M-H]- 325.10162 185.2
[M+NH4]+ 344.14272 189.0
[M+K]+ 365.07206 182.2
[M+H-H2O]+ 309.10616 167.4
[M+HCOO]- 371.10710 193.4
[M+CH3COO]- 385.12275 188.1
[M+Na-2H]- 347.08357 175.1
[M]+ 326.10835 181.7
[M]- 326.10945 181.7
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.