CID 515435

Chembl140903

Structural Information

Molecular Formula
C21H22Cl2N2O2
SMILES
CC1=NC(=CC=C1)C2=CC(=C(C(=C2)Cl)OCCCCCC3=CC(=NO3)C)Cl
InChI
InChI=1S/C21H22Cl2N2O2/c1-14-7-6-9-20(24-14)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
WHXGVLAREOVVDI-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(6-methylpyridin-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

404.10583 Da
Monoisotopic Mass

6.1
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

literature stripe

Patent stripe

patents stripe