CID 483487

Chembl561859

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CC(C)C1=C(N(C(=O)NC1=O)CC2CC=CC2)SC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O2S/c1-13(2)16-17(22)20-19(23)21(12-14-8-6-7-9-14)18(16)24-15-10-4-3-5-11-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,20,22,23)
InChIKey
LWWXRGHSBKDLFT-UHFFFAOYSA-N
Compound name
1-(cyclopent-3-en-1-ylmethyl)-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

342.1402 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14748 180.6
[M+Na]+ 365.12942 189.1
[M-H]- 341.13292 187.0
[M+NH4]+ 360.17402 193.2
[M+K]+ 381.10336 182.2
[M+H-H2O]+ 325.13746 172.1
[M+HCOO]- 387.13840 194.8
[M+CH3COO]- 401.15405 190.7
[M+Na-2H]- 363.11487 177.6
[M]+ 342.13965 182.2
[M]- 342.14075 182.2
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.