CID 135435169

Chembl81386

Structural Information

Molecular Formula
C17H19N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=O)N3
InChI
InChI=1S/C17H19N3O4/c1-10-7-13(16-18-17(21)24-20-16)8-11(2)15(10)22-6-4-5-14-9-12(3)19-23-14/h7-9H,4-6H2,1-3H3,(H,18,20,21)
InChIKey
PPBRUPOFFPRYRS-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

329.13754 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14482 175.1
[M+Na]+ 352.12676 186.5
[M-H]- 328.13026 182.9
[M+NH4]+ 347.17136 185.8
[M+K]+ 368.10070 183.9
[M+H-H2O]+ 312.13480 166.6
[M+HCOO]- 374.13574 196.2
[M+CH3COO]- 388.15139 206.2
[M+Na-2H]- 350.11221 176.0
[M]+ 329.13699 183.4
[M]- 329.13809 183.4
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