CID 135446850

Chembl106204

Structural Information

Molecular Formula
C19H18N2O2S
SMILES
CC1=C(N=C(NC1=O)SCC(=O)C)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H18N2O2S/c1-12(22)11-24-19-20-17(13(2)18(23)21-19)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKey
BFQCFZRCYZRCMI-UHFFFAOYSA-N
Compound name
5-methyl-4-(naphthalen-1-ylmethyl)-2-(2-oxopropylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.1089 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11618 178.2
[M+Na]+ 361.09812 187.5
[M-H]- 337.10162 182.1
[M+NH4]+ 356.14272 190.2
[M+K]+ 377.07206 180.2
[M+H-H2O]+ 321.10616 169.4
[M+HCOO]- 383.10710 191.2
[M+CH3COO]- 397.12275 188.2
[M+Na-2H]- 359.08357 180.0
[M]+ 338.10835 181.5
[M]- 338.10945 181.5
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.