CID 5273029

Chembl81534

Structural Information

Molecular Formula
C19H23N3O3
SMILES
CCC1=NC(=NO1)C2=CC(=C(C(=C2)C)OCCCC3=CC(=NO3)C)C
InChI
InChI=1S/C19H23N3O3/c1-5-17-20-19(22-25-17)15-9-12(2)18(13(3)10-15)23-8-6-7-16-11-14(4)21-24-16/h9-11H,5-8H2,1-4H3
InChIKey
YQXZLKFXPKFYDW-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-ethyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.17395 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.18123 181.6
[M+Na]+ 364.16317 192.6
[M-H]- 340.16667 190.3
[M+NH4]+ 359.20777 192.6
[M+K]+ 380.13711 190.2
[M+H-H2O]+ 324.17121 172.6
[M+HCOO]- 386.17215 203.2
[M+CH3COO]- 400.18780 212.7
[M+Na-2H]- 362.14862 181.7
[M]+ 341.17340 191.6
[M]- 341.17450 191.6
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.