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]+ 341.09545 178.8
[M+Na]+ 363.07739 189.6
[M-H]- 339.08089 186.5
[M+NH4]+ 358.12199 190.3
[M+K]+ 379.05133 183.1
[M+H-H2O]+ 323.08543 170.4
[M+HCOO]- 385.08637 195.4
[M+CH3COO]- 399.10202 190.0
[M+Na-2H]- 361.06284 178.7
[M]+ 340.08762 183.1
[M]- 340.08872 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.