CID 5273042

Chembl84521

Structural Information

Molecular Formula
C18H22N4O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)NC
InChI
InChI=1S/C18H22N4O3/c1-11-8-14(17-20-18(19-4)25-22-17)9-12(2)16(11)23-7-5-6-15-10-13(3)21-24-15/h8-10H,5-7H2,1-4H3,(H,19,20,22)
InChIKey
QJLISYMFOIDWNJ-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-methyl-1,2,4-oxadiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

342.1692 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 181.8
[M+Na]+ 365.15842 192.2
[M-H]- 341.16192 190.7
[M+NH4]+ 360.20302 192.4
[M+K]+ 381.13236 190.0
[M+H-H2O]+ 325.16646 172.5
[M+HCOO]- 387.16740 204.7
[M+CH3COO]- 401.18305 214.8
[M+Na-2H]- 363.14387 183.2
[M]+ 342.16865 190.9
[M]- 342.16975 190.9
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

patents stripe