CID 135439508

Chembl290124

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
C1CCC(C1)SC2=NC(=CC(=O)N2)COC3=CC=CC=C3
InChI
InChI=1S/C16H18N2O2S/c19-15-10-12(11-20-13-6-2-1-3-7-13)17-16(18-15)21-14-8-4-5-9-14/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,17,18,19)
InChIKey
PTAMWLPWKJXMES-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-(phenoxymethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1089 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 168.3
[M+Na]+ 325.09812 175.6
[M-H]- 301.10162 174.1
[M+NH4]+ 320.14272 182.1
[M+K]+ 341.07206 169.7
[M+H-H2O]+ 285.10616 159.7
[M+HCOO]- 347.10710 183.1
[M+CH3COO]- 361.12275 178.7
[M+Na-2H]- 323.08357 168.3
[M]+ 302.10835 168.0
[M]- 302.10945 168.0
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.