CID 135499675

Chembl33313

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC1=C(N=C(NC1=O)SC2CCCC2)COC3=CC=CC=C3
InChI
InChI=1S/C17H20N2O2S/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
IUJYNZCYGNPNKS-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-methyl-4-(phenoxymethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.12454 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 173.0
[M+Na]+ 339.11376 180.6
[M-H]- 315.11726 178.9
[M+NH4]+ 334.15836 186.5
[M+K]+ 355.08770 174.5
[M+H-H2O]+ 299.12180 164.4
[M+HCOO]- 361.12274 187.4
[M+CH3COO]- 375.13839 183.2
[M+Na-2H]- 337.09921 171.8
[M]+ 316.12399 173.4
[M]- 316.12509 173.4
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.