CID 513068

5-[4-(4,5-dihydrooxazol-2-yl)phenoxy]-1-(p-tolyl)pentan-1-one

Structural Information

Molecular Formula
C21H23NO3
SMILES
CC1=CC=C(C=C1)C(=O)CCCCOC2=CC=C(C=C2)C3=NCCO3
InChI
InChI=1S/C21H23NO3/c1-16-5-7-17(8-6-16)20(23)4-2-3-14-24-19-11-9-18(10-12-19)21-22-13-15-25-21/h5-12H,2-4,13-15H2,1H3
InChIKey
BSCWILYWUAMYMB-UHFFFAOYSA-N
Compound name
5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methylphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 181.9
[M+Na]+ 360.15702 187.3
[M-H]- 336.16052 190.3
[M+NH4]+ 355.20162 193.9
[M+K]+ 376.13096 184.0
[M+H-H2O]+ 320.16506 172.3
[M+HCOO]- 382.16600 202.1
[M+CH3COO]- 396.18165 210.1
[M+Na-2H]- 358.14247 182.9
[M]+ 337.16725 184.8
[M]- 337.16835 184.8
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.