CID 11545083

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

Structural Information

Molecular Formula
C21H20N2O2S
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C21H20N2O2S/c1-15-10-16(2)12-17(11-15)13-23-20(26)8-9-22(21(23)25)14-19(24)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3
InChIKey
HEBDAVZTRAZUSV-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-phenacyl-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.12454 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13182 185.8
[M+Na]+ 387.11376 195.8
[M-H]- 363.11726 193.6
[M+NH4]+ 382.15836 196.3
[M+K]+ 403.08770 188.1
[M+H-H2O]+ 347.12180 175.7
[M+HCOO]- 409.12274 201.3
[M+CH3COO]- 423.13839 216.4
[M+Na-2H]- 385.09921 185.2
[M]+ 364.12399 189.7
[M]- 364.12509 189.7
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.