CID 3309652

Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Structural Information

Molecular Formula
C9H14N2O2S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C)C
InChI
InChI=1S/C9H14N2O2S/c1-4-13-8(12)7-5(2)10-9(14)11-6(7)3/h5H,4H2,1-3H3,(H2,10,11,14)
InChIKey
XFOVQDPQEDSLQS-UHFFFAOYSA-N
Compound name
ethyl 4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

214.0776 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.084876 147.0
[M+Na]+ 237.066818 154.6
[M-H]- 213.070324 145.3
[M+NH4]+ 232.111423 162.6
[M+K]+ 253.040758 150.3
[M+H-H2O]+ 197.074860 140.9
[M+HCOO]- 259.075801 157.5
[M+CH3COO]- 273.091451 182.2
[M+Na-2H]- 235.052266 145.8
[M]+ 214.07705142 145.4
[M]- 214.07814858 145.4
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.