CID 5273040

Chembl282545

Structural Information

Molecular Formula
C19H23N3O4
SMILES
CCOC1=NC(=NO1)C2=CC(=C(C(=C2)C)OCCCC3=CC(=NO3)C)C
InChI
InChI=1S/C19H23N3O4/c1-5-23-19-20-18(22-26-19)15-9-12(2)17(13(3)10-15)24-8-6-7-16-11-14(4)21-25-16/h9-11H,5-8H2,1-4H3
InChIKey
ADCAIZVOWQNKID-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-ethoxy-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

357.16885 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17613 184.1
[M+Na]+ 380.15807 194.8
[M-H]- 356.16157 192.8
[M+NH4]+ 375.20267 194.3
[M+K]+ 396.13201 193.1
[M+H-H2O]+ 340.16611 174.9
[M+HCOO]- 402.16705 205.8
[M+CH3COO]- 416.18270 214.8
[M+Na-2H]- 378.14352 184.4
[M]+ 357.16830 195.5
[M]- 357.16940 195.5
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