CID 3097577

219806-93-6

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)OC)C(=O)C
InChI
InChI=1S/C14H16N2O2S/c1-8-12(9(2)17)13(16-14(19)15-8)10-4-6-11(18-3)7-5-10/h4-7,13H,1-3H3,(H2,15,16,19)
InChIKey
IWHNPRGYLDOPCY-UHFFFAOYSA-N
Compound name
1-[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

276.09326 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 162.4
[M+Na]+ 299.08248 170.1
[M-H]- 275.08598 163.9
[M+NH4]+ 294.12708 175.3
[M+K]+ 315.05642 163.9
[M+H-H2O]+ 259.09052 155.0
[M+HCOO]- 321.09146 172.9
[M+CH3COO]- 335.10711 194.8
[M+Na-2H]- 297.06793 160.8
[M]+ 276.09271 160.6
[M]- 276.09381 160.6
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