CID 135434802

Chembl1098746

Structural Information

Molecular Formula
C19H18N2O2S
SMILES
C1=CC=C(C=C1)CC2=CC(=O)NC(=N2)SCOCC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O2S/c22-18-12-17(11-15-7-3-1-4-8-15)20-19(21-18)24-14-23-13-16-9-5-2-6-10-16/h1-10,12H,11,13-14H2,(H,20,21,22)
InChIKey
WHSNMOUDXBLORG-UHFFFAOYSA-N
Compound name
4-benzyl-2-(phenylmethoxymethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

338.1089 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11618 177.6
[M+Na]+ 361.09812 185.4
[M-H]- 337.10162 183.1
[M+NH4]+ 356.14272 187.8
[M+K]+ 377.07206 177.8
[M+H-H2O]+ 321.10616 167.5
[M+HCOO]- 383.10710 193.2
[M+CH3COO]- 397.12275 187.3
[M+Na-2H]- 359.08357 181.0
[M]+ 338.10835 179.7
[M]- 338.10945 179.7
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.