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 144.9
[M+Na]+ 228.13589 153.9
[M-H]- 204.13939 151.5
[M+NH4]+ 223.18049 165.8
[M+K]+ 244.10983 152.4
[M+H-H2O]+ 188.14393 138.9
[M+HCOO]- 250.14487 165.7
[M+CH3COO]- 264.16052 187.2
[M+Na-2H]- 226.12134 149.1
[M]+ 205.14612 145.7
[M]- 205.14722 145.7
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