CID 135439558

Chembl288795

Structural Information

Molecular Formula
C17H20N2OS2
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)CSC3=CC=CC=C3
InChI
InChI=1S/C17H20N2OS2/c1-12-15(11-21-13-7-3-2-4-8-13)18-17(19-16(12)20)22-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20)
InChIKey
WAPDMISWXCPHRZ-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-methyl-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.1017 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10898 173.7
[M+Na]+ 355.09092 182.2
[M-H]- 331.09442 179.4
[M+NH4]+ 350.13552 187.2
[M+K]+ 371.06486 174.4
[M+H-H2O]+ 315.09896 166.2
[M+HCOO]- 377.09990 182.9
[M+CH3COO]- 391.11555 183.5
[M+Na-2H]- 353.07637 170.9
[M]+ 332.10115 174.0
[M]- 332.10225 174.0
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.