CID 6474748

Chembl55277

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CO2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H22N2O3S/c1-4-18-19(24)22-21(25)23(9-5-7-16-8-6-10-26-16)20(18)27-17-12-14(2)11-15(3)13-17/h5-8,10-13H,4,9H2,1-3H3,(H,22,24,25)/b7-5+
InChIKey
GESGCEHJZAKZDK-FNORWQNLSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

382.1351 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 192.1
[M+Na]+ 405.12432 203.1
[M-H]- 381.12782 200.0
[M+NH4]+ 400.16892 202.4
[M+K]+ 421.09826 196.1
[M+H-H2O]+ 365.13236 183.5
[M+HCOO]- 427.13330 207.6
[M+CH3COO]- 441.14895 215.8
[M+Na-2H]- 403.10977 189.1
[M]+ 382.13455 198.2
[M]- 382.13565 198.2
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.