CID 5279999

2,4(1h,3h)-pyrimidinedione, 6-[(3,5-dimethylphenyl)thio]-5-ethyl-1-(4-pyridinylmethyl)-

Structural Information

Molecular Formula
C20H21N3O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=NC=C2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H21N3O2S/c1-4-17-18(24)22-20(25)23(12-15-5-7-21-8-6-15)19(17)26-16-10-13(2)9-14(3)11-16/h5-11H,4,12H2,1-3H3,(H,22,24,25)
InChIKey
KXAKHULRKBVSHZ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.13544 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14272 187.9
[M+Na]+ 390.12466 198.9
[M-H]- 366.12816 193.3
[M+NH4]+ 385.16926 196.6
[M+K]+ 406.09860 190.2
[M+H-H2O]+ 350.13270 177.6
[M+HCOO]- 412.13364 201.7
[M+CH3COO]- 426.14929 197.6
[M+Na-2H]- 388.11011 187.6
[M]+ 367.13489 191.8
[M]- 367.13599 191.8
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.