CID 5273059

1,2,4-oxadiazole, 3-[4-[3-[3-(methoxymethyl)-5-isoxazolyl]propoxy]-3,5-dimethylphenyl]-

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)COC)C)C3=NOC=N3
InChI
InChI=1S/C18H21N3O4/c1-12-7-14(18-19-11-24-21-18)8-13(2)17(12)23-6-4-5-16-9-15(10-22-3)20-25-16/h7-9,11H,4-6,10H2,1-3H3
InChIKey
DFMBNLJJCZZDAY-UHFFFAOYSA-N
Compound name
3-[4-[3-[3-(methoxymethyl)-1,2-oxazol-5-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1532 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 178.9
[M+Na]+ 366.14242 189.2
[M-H]- 342.14592 187.4
[M+NH4]+ 361.18702 189.4
[M+K]+ 382.11636 187.8
[M+H-H2O]+ 326.15046 169.7
[M+HCOO]- 388.15140 201.0
[M+CH3COO]- 402.16705 210.7
[M+Na-2H]- 364.12787 180.5
[M]+ 343.15265 189.5
[M]- 343.15375 189.5
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.