CID 5273031

Chembl81184

Structural Information

Molecular Formula
C20H25N3O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(C)C
InChI
InChI=1S/C20H25N3O3/c1-12(2)20-21-19(23-26-20)16-9-13(3)18(14(4)10-16)24-8-6-7-17-11-15(5)22-25-17/h9-12H,6-8H2,1-5H3
InChIKey
OHCYEOQTIAJBBZ-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-propan-2-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.1896 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.19688 186.4
[M+Na]+ 378.17882 196.6
[M-H]- 354.18232 195.1
[M+NH4]+ 373.22342 196.8
[M+K]+ 394.15276 194.6
[M+H-H2O]+ 338.18686 177.4
[M+HCOO]- 400.18780 206.7
[M+CH3COO]- 414.20345 216.5
[M+Na-2H]- 376.16427 185.0
[M]+ 355.18905 196.2
[M]- 355.19015 196.2
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

No patent data available for this compound.