CID 135499676

Chembl287309

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CC1=C(N=C(NC1=O)SC2CCCCC2)COC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O2S/c1-13-16(12-22-14-8-4-2-5-9-14)19-18(20-17(13)21)23-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKey
HEGUZEXBWJWYCL-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-5-methyl-4-(phenoxymethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 176.6
[M+Na]+ 353.12942 182.6
[M-H]- 329.13292 181.5
[M+NH4]+ 348.17402 187.3
[M+K]+ 369.10336 176.0
[M+H-H2O]+ 313.13746 166.9
[M+HCOO]- 375.13840 188.3
[M+CH3COO]- 389.15405 185.5
[M+Na-2H]- 351.11487 176.9
[M]+ 330.13965 174.8
[M]- 330.14075 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.