CID 3016056

3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)isoxazole

Structural Information

Molecular Formula
C13H19NO
SMILES
CC1=CCCC(C1C2=CC(=NO2)C)(C)C
InChI
InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h6,8,12H,5,7H2,1-4H3
InChIKey
UEBXVANRKDLJNF-UHFFFAOYSA-N
Compound name
3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

205.14667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.15395 146.4
[M+Na]+ 228.13589 159.7
[M+NH4]+ 223.18049 156.8
[M+K]+ 244.10983 152.9
[M-H]- 204.13939 151.4
[M+Na-2H]- 226.12134 154.2
[M]+ 205.14612 149.9
[M]- 205.14722 149.9
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

patents stripe