CID 515419

Chembl417111

Structural Information

Molecular Formula
C18H18Cl2N2O3
SMILES
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=CN=CO3)Cl
InChI
InChI=1S/C18H18Cl2N2O3/c1-12-7-14(25-22-12)5-3-2-4-6-23-18-15(19)8-13(9-16(18)20)17-10-21-11-24-17/h7-11H,2-6H2,1H3
InChIKey
LVXSVYLLZXVYJU-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dichloro-4-(1,3-oxazol-5-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.