CID 6474746

Chembl55581

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
CC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CO2)SC3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3S/c1-13-16(21)19-18(22)20(11-5-7-14-8-6-12-23-14)17(13)24-15-9-3-2-4-10-15/h2-10,12H,11H2,1H3,(H,19,21,22)/b7-5+
InChIKey
DQZBGMJUNKADTI-FNORWQNLSA-N
Compound name
1-[(E)-3-(furan-2-yl)prop-2-enyl]-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.08817 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.095446 178.8
[M+Na]+ 363.077388 189.6
[M-H]- 339.080894 186.5
[M+NH4]+ 358.121993 190.3
[M+K]+ 379.051328 183.1
[M+H-H2O]+ 323.085430 170.4
[M+HCOO]- 385.086371 195.4
[M+CH3COO]- 399.102021 190.0
[M+Na-2H]- 361.062836 178.7
[M]+ 340.08762142 183.1
[M]- 340.08871858 183.1
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.