CID 5273037

Chembl309399

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.16885 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17613 184.8
[M+Na]+ 380.15807 194.7
[M-H]- 356.16157 192.5
[M+NH4]+ 375.20267 194.3
[M+K]+ 396.13201 192.8
[M+H-H2O]+ 340.16611 176.1
[M+HCOO]- 402.16705 204.1
[M+CH3COO]- 416.18270 213.4
[M+Na-2H]- 378.14352 183.7
[M]+ 357.16830 193.9
[M]- 357.16940 193.9
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.