CID 6482131

3-benzyloxy-1-[2-(4,5-dihydrothiazol-2-yl)ethyl]pyridin-4-one

Structural Information

Molecular Formula
C17H18N2O2S
SMILES
C1CSC(=N1)CCN2C=CC(=O)C(=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C17H18N2O2S/c20-15-6-9-19(10-7-17-18-8-11-22-17)12-16(15)21-13-14-4-2-1-3-5-14/h1-6,9,12H,7-8,10-11,13H2
InChIKey
PDPVNIGCJRWDTA-UHFFFAOYSA-N
Compound name
1-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-3-phenylmethoxypyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1089 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11618 171.8
[M+Na]+ 337.09812 180.1
[M-H]- 313.10162 179.2
[M+NH4]+ 332.14272 185.9
[M+K]+ 353.07206 174.7
[M+H-H2O]+ 297.10616 162.6
[M+HCOO]- 359.10710 189.2
[M+CH3COO]- 373.12275 183.0
[M+Na-2H]- 335.08357 172.5
[M]+ 314.10835 175.0
[M]- 314.10945 175.0
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.