CID 2873133

Ethyl 4-(cyclohex-3-en-1-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Structural Information

Molecular Formula
C14H20N2O2S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2CCC=CC2)C
InChI
InChI=1S/C14H20N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-5,10,12H,3,6-8H2,1-2H3,(H2,15,16,19)
InChIKey
VKOHOSYGYYUBTQ-UHFFFAOYSA-N
Compound name
ethyl 4-cyclohex-3-en-1-yl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.12454 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.131816 165.5
[M+Na]+ 303.113758 170.3
[M-H]- 279.117264 165.9
[M+NH4]+ 298.158363 177.9
[M+K]+ 319.087698 164.7
[M+H-H2O]+ 263.121800 157.9
[M+HCOO]- 325.122741 173.2
[M+CH3COO]- 339.138391 193.7
[M+Na-2H]- 301.099206 162.8
[M]+ 280.12399142 160.5
[M]- 280.12508858 160.5
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.