CID 5273041

Chembl441805

Structural Information

Molecular Formula
C17H20N4O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)N
InChI
InChI=1S/C17H20N4O3/c1-10-7-13(16-19-17(18)24-21-16)8-11(2)15(10)22-6-4-5-14-9-12(3)20-23-14/h7-9H,4-6H2,1-3H3,(H2,18,19,21)
InChIKey
KBPPZQLETWQCAX-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

328.15353 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16081 177.6
[M+Na]+ 351.14275 188.5
[M-H]- 327.14625 186.3
[M+NH4]+ 346.18735 188.5
[M+K]+ 367.11669 186.1
[M+H-H2O]+ 311.15079 168.5
[M+HCOO]- 373.15173 200.3
[M+CH3COO]- 387.16738 189.8
[M+Na-2H]- 349.12820 178.5
[M]+ 328.15298 185.4
[M]- 328.15408 185.4
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