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

literature stripe

Patent stripe

patents stripe