CID 5271203

3-methyl-5-[7-(4-nitrophenoxy)heptyl]isoxazole

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H22N2O4/c1-14-13-17(23-18-14)7-5-3-2-4-6-12-22-16-10-8-15(9-11-16)19(20)21/h8-11,13H,2-7,12H2,1H3
InChIKey
SPOZTRQXTGVJRC-UHFFFAOYSA-N
Compound name
3-methyl-5-[7-(4-nitrophenoxy)heptyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

318.15796 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 177.8
[M+Na]+ 341.14718 182.9
[M-H]- 317.15068 183.4
[M+NH4]+ 336.19178 190.3
[M+K]+ 357.12112 176.6
[M+H-H2O]+ 301.15522 173.5
[M+HCOO]- 363.15616 201.0
[M+CH3COO]- 377.17181 201.6
[M+Na-2H]- 339.13263 182.5
[M]+ 318.15741 181.9
[M]- 318.15851 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.