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]+ 344.160476 178.9
[M+Na]+ 366.142418 189.2
[M-H]- 342.145924 187.4
[M+NH4]+ 361.187023 189.4
[M+K]+ 382.116358 187.8
[M+H-H2O]+ 326.150460 169.7
[M+HCOO]- 388.151401 201.0
[M+CH3COO]- 402.167051 210.7
[M+Na-2H]- 364.127866 180.5
[M]+ 343.15265142 189.5
[M]- 343.15374858 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.