CID 2737412

33458-26-3

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CCOC(=O)C1=C(NC(=S)NC1C2=CC=CC=C2)C
InChI
InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,19)
InChIKey
QMFBVGUFEGVPNG-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

276.09326 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 162.7
[M+Na]+ 299.08248 169.7
[M-H]- 275.08598 163.9
[M+NH4]+ 294.12708 175.4
[M+K]+ 315.05642 163.5
[M+H-H2O]+ 259.09052 155.1
[M+HCOO]- 321.09146 173.3
[M+CH3COO]- 335.10711 192.9
[M+Na-2H]- 297.06793 161.9
[M]+ 276.09271 160.5
[M]- 276.09381 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

literature stripe

Patent stripe

patents stripe