CID 5102795

Methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Structural Information

Molecular Formula
C17H20N2O5S
SMILES
CC1=C(C(N(C(=S)N1)C(=O)C)C2=CC(=C(C=C2)OC)OC)C(=O)OC
InChI
InChI=1S/C17H20N2O5S/c1-9-14(16(21)24-5)15(19(10(2)20)17(25)18-9)11-6-7-12(22-3)13(8-11)23-4/h6-8,15H,1-5H3,(H,18,25)
InChIKey
HHERILGCPRNSMV-UHFFFAOYSA-N
Compound name
methyl 3-acetyl-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

364.10928 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11656 182.2
[M+Na]+ 387.09850 189.9
[M-H]- 363.10200 185.4
[M+NH4]+ 382.14310 192.3
[M+K]+ 403.07244 186.0
[M+H-H2O]+ 347.10654 174.1
[M+HCOO]- 409.10748 192.9
[M+CH3COO]- 423.12313 214.2
[M+Na-2H]- 385.08395 178.0
[M]+ 364.10873 187.0
[M]- 364.10983 187.0
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.