CID 5271206

3-methyl-5-(7-phenoxyheptyl)isoxazole

Structural Information

Molecular Formula
C17H23NO2
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=CC=C2
InChI
InChI=1S/C17H23NO2/c1-15-14-17(20-18-15)12-6-3-2-4-9-13-19-16-10-7-5-8-11-16/h5,7-8,10-11,14H,2-4,6,9,12-13H2,1H3
InChIKey
XARXXZGSUGPZTQ-UHFFFAOYSA-N
Compound name
3-methyl-5-(7-phenoxyheptyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

273.17288 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.18016 166.2
[M+Na]+ 296.16210 172.3
[M-H]- 272.16560 171.4
[M+NH4]+ 291.20670 181.4
[M+K]+ 312.13604 169.8
[M+H-H2O]+ 256.17014 157.7
[M+HCOO]- 318.17108 188.5
[M+CH3COO]- 332.18673 198.6
[M+Na-2H]- 294.14755 170.0
[M]+ 273.17233 171.4
[M]- 273.17343 171.4
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