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]+ 365.116556 182.2
[M+Na]+ 387.098498 189.9
[M-H]- 363.102004 185.4
[M+NH4]+ 382.143103 192.3
[M+K]+ 403.072438 186.0
[M+H-H2O]+ 347.106540 174.1
[M+HCOO]- 409.107481 192.9
[M+CH3COO]- 423.123131 214.2
[M+Na-2H]- 385.083946 178.0
[M]+ 364.10873142 187.0
[M]- 364.10982858 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.