CID 5273034

Chembl81098

Structural Information

Molecular Formula
C19H23N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)COC
InChI
InChI=1S/C19H23N3O4/c1-12-8-15(19-20-17(11-23-4)26-22-19)9-13(2)18(12)24-7-5-6-16-10-14(3)21-25-16/h8-10H,5-7,11H2,1-4H3
InChIKey
SDTULZDALZERGU-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

357.16885 Da
Monoisotopic Mass

3.4
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