CID 5273036

[3-[3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate

Structural Information

Molecular Formula
C19H21N3O5
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)OC(=O)C
InChI
InChI=1S/C19H21N3O5/c1-11-8-15(18-20-19(27-22-18)25-14(4)23)9-12(2)17(11)24-7-5-6-16-10-13(3)21-26-16/h8-10H,5-7H2,1-4H3
InChIKey
DIDSFGWVMHHLGW-UHFFFAOYSA-N
Compound name
[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.14813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.15541 186.2
[M+Na]+ 394.13735 196.6
[M-H]- 370.14085 195.2
[M+NH4]+ 389.18195 195.6
[M+K]+ 410.11129 195.6
[M+H-H2O]+ 354.14539 177.2
[M+HCOO]- 416.14633 207.3
[M+CH3COO]- 430.16198 216.6
[M+Na-2H]- 392.12280 185.6
[M]+ 371.14758 197.6
[M]- 371.14868 197.6
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.