CID 11652155

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

Structural Information

Molecular Formula
C16H18N2OS
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC=C)C
InChI
InChI=1S/C16H18N2OS/c1-4-6-17-7-5-15(20)18(16(17)19)11-14-9-12(2)8-13(3)10-14/h4-5,7-10H,1,6,11H2,2-3H3
InChIKey
UWPPQIHPXGWQOF-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enyl-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.11398 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12126 163.9
[M+Na]+ 309.10320 175.5
[M-H]- 285.10670 169.1
[M+NH4]+ 304.14780 178.6
[M+K]+ 325.07714 168.3
[M+H-H2O]+ 269.11124 155.7
[M+HCOO]- 331.11218 180.6
[M+CH3COO]- 345.12783 202.6
[M+Na-2H]- 307.08865 164.3
[M]+ 286.11343 168.2
[M]- 286.11453 168.2
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.