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]+ 358.176126 184.8
[M+Na]+ 380.158068 194.7
[M-H]- 356.161574 192.5
[M+NH4]+ 375.202673 194.3
[M+K]+ 396.132008 192.8
[M+H-H2O]+ 340.166110 176.1
[M+HCOO]- 402.167051 204.1
[M+CH3COO]- 416.182701 213.4
[M+Na-2H]- 378.143516 183.7
[M]+ 357.16830142 193.9
[M]- 357.16939858 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.