CID 513074

1-pentanone, 5-[2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]-1-(4-methoxyphenyl)-

Structural Information

Molecular Formula
C21H21Cl2NO4
SMILES
COC1=CC=C(C=C1)C(=O)CCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl
InChI
InChI=1S/C21H21Cl2NO4/c1-26-16-7-5-14(6-8-16)19(25)4-2-3-10-27-20-17(22)12-15(13-18(20)23)21-24-9-11-28-21/h5-8,12-13H,2-4,9-11H2,1H3
InChIKey
SWGZXBDKUWKUIN-UHFFFAOYSA-N
Compound name
5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(4-methoxyphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.08478 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09206 198.1
[M+Na]+ 444.07400 206.2
[M-H]- 420.07750 206.3
[M+NH4]+ 439.11860 208.5
[M+K]+ 460.04794 200.9
[M+H-H2O]+ 404.08204 189.4
[M+HCOO]- 466.08298 208.6
[M+CH3COO]- 480.09863 222.0
[M+Na-2H]- 442.05945 196.5
[M]+ 421.08423 206.8
[M]- 421.08533 206.8
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.