CID 73181

Isoxazole,5-[5-[2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy]pentyl]-3-methyl-

Structural Information

Molecular Formula
C18H18Cl2N2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NC=CO3)Cl
InChI
InChI=1S/C18H18Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h6,8-11H,2-5,7H2,1H3
InChIKey
GEFKFNOBZKQRMZ-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

380.06946 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.07674 188.5
[M+Na]+ 403.05868 199.8
[M-H]- 379.06218 196.9
[M+NH4]+ 398.10328 200.2
[M+K]+ 419.03262 195.3
[M+H-H2O]+ 363.06672 180.0
[M+HCOO]- 425.06766 201.5
[M+CH3COO]- 439.08331 199.9
[M+Na-2H]- 401.04413 188.5
[M]+ 380.06891 200.1
[M]- 380.07001 200.1
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