CID 15954778

5-[5-[2,6-dichloro-4-(3-methyl-2-pyridyl)phenoxy]pentyl]-3-methyl-isoxazole

Structural Information

Molecular Formula
C21H22Cl2N2O2
SMILES
CC1=C(N=CC=C1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)C)Cl
InChI
InChI=1S/C21H22Cl2N2O2/c1-14-7-6-9-24-20(14)16-12-18(22)21(19(23)13-16)26-10-5-3-4-8-17-11-15(2)25-27-17/h6-7,9,11-13H,3-5,8,10H2,1-2H3
InChIKey
PXKWDXZXPHFZTQ-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(3-methylpyridin-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.10583 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11311 197.2
[M+Na]+ 427.09505 207.3
[M-H]- 403.09855 204.2
[M+NH4]+ 422.13965 207.5
[M+K]+ 443.06899 200.5
[M+H-H2O]+ 387.10309 187.2
[M+HCOO]- 449.10403 207.8
[M+CH3COO]- 463.11968 207.0
[M+Na-2H]- 425.08050 196.3
[M]+ 404.10528 206.2
[M]- 404.10638 206.2
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.