CID 11695752

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

Structural Information

Molecular Formula
C19H19N3OS
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC3=CC=CC=N3)C
InChI
InChI=1S/C19H19N3OS/c1-14-9-15(2)11-16(10-14)12-22-18(24)6-8-21(19(22)23)13-17-5-3-4-7-20-17/h3-11H,12-13H2,1-2H3
InChIKey
WTSMZRZEGHFBJQ-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(pyridin-2-ylmethyl)-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.12488 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13216 179.8
[M+Na]+ 360.11410 191.2
[M-H]- 336.11760 186.4
[M+NH4]+ 355.15870 190.4
[M+K]+ 376.08804 182.8
[M+H-H2O]+ 320.12214 169.4
[M+HCOO]- 382.12308 195.3
[M+CH3COO]- 396.13873 190.5
[M+Na-2H]- 358.09955 181.0
[M]+ 337.12433 183.4
[M]- 337.12543 183.4
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.