CID 135407343

Chembl287349

Structural Information

Molecular Formula
C16H18N2OS
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)C3=CC=CC=C3
InChI
InChI=1S/C16H18N2OS/c1-11-14(12-7-3-2-4-8-12)17-16(18-15(11)19)20-13-9-5-6-10-13/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,17,18,19)
InChIKey
VIOPMIHRTNSHQN-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-methyl-4-phenyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.11398 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12126 165.4
[M+Na]+ 309.10320 173.8
[M-H]- 285.10670 171.6
[M+NH4]+ 304.14780 180.3
[M+K]+ 325.07714 167.3
[M+H-H2O]+ 269.11124 157.2
[M+HCOO]- 331.11218 180.0
[M+CH3COO]- 345.12783 176.3
[M+Na-2H]- 307.08865 164.5
[M]+ 286.11343 164.2
[M]- 286.11453 164.2
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.