CID 5273033

Chembl80786

Structural Information

Molecular Formula
C17H19N3O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC=N3
InChI
InChI=1S/C17H19N3O3/c1-11-7-14(17-18-10-22-20-17)8-12(2)16(11)21-6-4-5-15-9-13(3)19-23-15/h7-10H,4-6H2,1-3H3
InChIKey
ABYXFAOXRDUJTF-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.14264 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14992 171.8
[M+Na]+ 336.13186 182.9
[M-H]- 312.13536 180.5
[M+NH4]+ 331.17646 183.7
[M+K]+ 352.10580 181.0
[M+H-H2O]+ 296.13990 163.0
[M+HCOO]- 358.14084 194.2
[M+CH3COO]- 372.15649 184.6
[M+Na-2H]- 334.11731 173.8
[M]+ 313.14209 180.8
[M]- 313.14319 180.8
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.