CID 5273047

Chembl78383

Structural Information

Molecular Formula
C20H25N3O3
SMILES
CCCC1=NOC(=C1)CCCOC2=C(C=C(C=C2C)C3=NOC(=N3)C)C
InChI
InChI=1S/C20H25N3O3/c1-5-7-17-12-18(26-22-17)8-6-9-24-19-13(2)10-16(11-14(19)3)20-21-15(4)25-23-20/h10-12H,5-9H2,1-4H3
InChIKey
NQBLUTKEYINJIK-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-propyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
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 186.2
[M+Na]+ 378.17882 196.7
[M-H]- 354.18232 194.7
[M+NH4]+ 373.22342 196.6
[M+K]+ 394.15276 194.1
[M+H-H2O]+ 338.18686 176.9
[M+HCOO]- 400.18780 207.4
[M+CH3COO]- 414.20345 215.6
[M+Na-2H]- 376.16427 185.8
[M]+ 355.18905 196.5
[M]- 355.19015 196.5
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