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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.