CID 6474751

Chembl298821

Structural Information

Molecular Formula
C21H22N2O2S2
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C2=CC=CS2)SC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H22N2O2S2/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
PUMTYYPTUXXTEW-FNORWQNLSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(E)-3-thiophen-2-ylprop-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.11227 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11955 192.6
[M+Na]+ 421.10149 203.8
[M-H]- 397.10499 199.4
[M+NH4]+ 416.14609 204.1
[M+K]+ 437.07543 193.9
[M+H-H2O]+ 381.10953 184.9
[M+HCOO]- 443.11047 203.5
[M+CH3COO]- 457.12612 202.4
[M+Na-2H]- 419.08694 187.8
[M]+ 398.11172 197.8
[M]- 398.11282 197.8
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.