CID 5272768

3-methyl-5-[7-(1-naphthyloxy)heptyl]isoxazole

Structural Information

Molecular Formula
C21H25NO2
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H25NO2/c1-17-16-19(24-22-17)12-5-3-2-4-8-15-23-21-14-9-11-18-10-6-7-13-20(18)21/h6-7,9-11,13-14,16H,2-5,8,12,15H2,1H3
InChIKey
QQMNJCFLZHEQIE-UHFFFAOYSA-N
Compound name
3-methyl-5-(7-naphthalen-1-yloxyheptyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.18854 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19582 179.6
[M+Na]+ 346.17776 187.3
[M-H]- 322.18126 186.1
[M+NH4]+ 341.22236 194.0
[M+K]+ 362.15170 182.9
[M+H-H2O]+ 306.18580 170.5
[M+HCOO]- 368.18674 201.7
[M+CH3COO]- 382.20239 209.0
[M+Na-2H]- 344.16321 184.1
[M]+ 323.18799 186.5
[M]- 323.18909 186.5
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

patents stripe