CID 5273028

Chembl29642

Structural Information

Molecular Formula
C18H21N3O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C
InChI
InChI=1S/C18H21N3O3/c1-11-8-15(18-19-14(4)23-21-18)9-12(2)17(11)22-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
InChIKey
XOHZWSXZNGVECG-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

327.1583 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.165576 176.9
[M+Na]+ 350.147518 188.4
[M-H]- 326.151024 185.8
[M+NH4]+ 345.192123 188.6
[M+K]+ 366.121458 186.3
[M+H-H2O]+ 310.155560 168.2
[M+HCOO]- 372.156501 198.9
[M+CH3COO]- 386.172151 209.8
[M+Na-2H]- 348.132966 177.7
[M]+ 327.15775142 186.7
[M]- 327.15884858 186.7
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