CID 515429

Chembl140010

Structural Information

Molecular Formula
C19H18Cl3NO3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=CC=C(O3)Cl)Cl
InChI
InChI=1S/C19H18Cl3NO3/c1-12-9-14(26-23-12)5-3-2-4-8-24-19-15(20)10-13(11-16(19)21)17-6-7-18(22)25-17/h6-7,9-11H,2-5,8H2,1H3
InChIKey
HRTKULDTSMMAAK-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(5-chlorofuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

413.03522 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04250 197.7
[M+Na]+ 436.02444 209.2
[M-H]- 412.02794 206.1
[M+NH4]+ 431.06904 209.7
[M+K]+ 451.99838 203.9
[M+H-H2O]+ 396.03248 190.6
[M+HCOO]- 458.03342 205.9
[M+CH3COO]- 472.04907 208.3
[M+Na-2H]- 434.00989 195.5
[M]+ 413.03467 209.6
[M]- 413.03577 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe