CID 3003249

5,6-dibenzyl-2-thioxo-1h-pyrimidin-4-one

Structural Information

Molecular Formula
C18H16N2OS
SMILES
C1=CC=C(C=C1)CC2=C(NC(=S)NC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H16N2OS/c21-17-15(11-13-7-3-1-4-8-13)16(19-18(22)20-17)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,19,20,21,22)
InChIKey
JVPSZTVQSJPTAL-UHFFFAOYSA-N
Compound name
5,6-dibenzyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.09833 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10561 170.0
[M+Na]+ 331.08755 179.3
[M-H]- 307.09105 174.8
[M+NH4]+ 326.13215 181.2
[M+K]+ 347.06149 169.7
[M+H-H2O]+ 291.09559 161.1
[M+HCOO]- 353.09653 184.4
[M+CH3COO]- 367.11218 180.1
[M+Na-2H]- 329.07300 172.7
[M]+ 308.09778 168.5
[M]- 308.09888 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.