CID 513073

5-[4-(4,5-dihydrooxazol-2-yl)phenoxy]-1-(3,4-dimethylphenyl)pentan-1-one

Structural Information

Molecular Formula
C22H25NO3
SMILES
CC1=C(C=C(C=C1)C(=O)CCCCOC2=CC=C(C=C2)C3=NCCO3)C
InChI
InChI=1S/C22H25NO3/c1-16-6-7-19(15-17(16)2)21(24)5-3-4-13-25-20-10-8-18(9-11-20)22-23-12-14-26-22/h6-11,15H,3-5,12-14H2,1-2H3
InChIKey
BXFSNZOCGWVLJH-UHFFFAOYSA-N
Compound name
5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(3,4-dimethylphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.18344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 186.5
[M+Na]+ 374.17266 192.4
[M-H]- 350.17616 195.2
[M+NH4]+ 369.21726 198.2
[M+K]+ 390.14660 188.9
[M+H-H2O]+ 334.18070 177.0
[M+HCOO]- 396.18164 206.4
[M+CH3COO]- 410.19729 214.2
[M+Na-2H]- 372.15811 186.3
[M]+ 351.18289 190.2
[M]- 351.18399 190.2
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.