CID 24208945

853315-28-3

Structural Information

Molecular Formula
C18H18N2O3S
SMILES
CCOC(=O)C1=C(NC(=O)NC1C2=CC(=CS2)C3=CC=CC=C3)C
InChI
InChI=1S/C18H18N2O3S/c1-3-23-17(21)15-11(2)19-18(22)20-16(15)14-9-13(10-24-14)12-7-5-4-6-8-12/h4-10,16H,3H2,1-2H3,(H2,19,20,22)
InChIKey
HQAMXLLDPLRSIV-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-2-oxo-4-(4-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.111096 179.9
[M+Na]+ 365.093038 187.2
[M-H]- 341.096544 184.8
[M+NH4]+ 360.137643 191.6
[M+K]+ 381.066978 180.7
[M+H-H2O]+ 325.101080 171.9
[M+HCOO]- 387.102021 191.8
[M+CH3COO]- 401.117671 204.1
[M+Na-2H]- 363.078486 176.5
[M]+ 342.10327142 179.4
[M]- 342.10436858 179.4
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.