CID 513070

1-pentanone, 5-[4-(4,5-dihydro-2-oxazolyl)phenoxy]-1-[4-(methylthio)phenyl]-

Structural Information

Molecular Formula
C21H23NO3S
SMILES
CSC1=CC=C(C=C1)C(=O)CCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C21H23NO3S/c1-26-19-11-7-16(8-12-19)20(23)4-2-3-14-24-18-9-5-17(6-10-18)21-22-13-15-25-21/h5-12H,2-4,13-15H2,1H3
InChIKey
WJDIDLMBMXBDIN-UHFFFAOYSA-N
Compound name
5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylsulfanylphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.13986 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14714 188.9
[M+Na]+ 392.12908 195.0
[M-H]- 368.13258 197.6
[M+NH4]+ 387.17368 200.5
[M+K]+ 408.10302 191.0
[M+H-H2O]+ 352.13712 180.0
[M+HCOO]- 414.13806 204.6
[M+CH3COO]- 428.15371 213.5
[M+Na-2H]- 390.11453 187.4
[M]+ 369.13931 194.2
[M]- 369.14041 194.2
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.