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]+ 215.08488 147.0
[M+Na]+ 237.06682 154.6
[M-H]- 213.07032 145.3
[M+NH4]+ 232.11142 162.6
[M+K]+ 253.04076 150.3
[M+H-H2O]+ 197.07486 140.9
[M+HCOO]- 259.07580 157.5
[M+CH3COO]- 273.09145 182.2
[M+Na-2H]- 235.05227 145.8
[M]+ 214.07705 145.4
[M]- 214.07815 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.