CID 513075

1-(4-chlorophenyl)-5-[2,6-dichloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]pentan-1-one

Structural Information

Molecular Formula
C20H18Cl3NO3
SMILES
C1COC(=N1)C2=CC(=C(C(=C2)Cl)OCCCCC(=O)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H18Cl3NO3/c21-15-6-4-13(5-7-15)18(25)3-1-2-9-26-19-16(22)11-14(12-17(19)23)20-24-8-10-27-20/h4-7,11-12H,1-3,8-10H2
InChIKey
ADCQLWNQEJXULU-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.03522 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04250 197.2
[M+Na]+ 448.02444 205.7
[M-H]- 424.02794 203.9
[M+NH4]+ 443.06904 207.6
[M+K]+ 463.99838 199.4
[M+H-H2O]+ 408.03248 188.9
[M+HCOO]- 470.03342 202.2
[M+CH3COO]- 484.04907 221.4
[M+Na-2H]- 446.00989 194.8
[M]+ 425.03467 204.2
[M]- 425.03577 204.2
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.