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

literature stripe

Patent stripe

patents stripe