CID 86029

Einecs 240-623-7

Structural Information

Molecular Formula
C17H30O2
SMILES
CC(C)CCOC1=CC(C(C(C1)(C)C)C(=O)C)(C)C
InChI
InChI=1S/C17H30O2/c1-12(2)8-9-19-14-10-16(4,5)15(13(3)18)17(6,7)11-14/h10,12,15H,8-9,11H2,1-7H3
InChIKey
UCXHCWOVLRUIMX-UHFFFAOYSA-N
Compound name
1-[2,2,6,6-tetramethyl-4-(3-methylbutoxy)cyclohex-3-en-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

266.22458 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.23186 161.4
[M+Na]+ 289.21380 167.9
[M-H]- 265.21730 164.9
[M+NH4]+ 284.25840 182.7
[M+K]+ 305.18774 166.7
[M+H-H2O]+ 249.22184 157.6
[M+HCOO]- 311.22278 179.1
[M+CH3COO]- 325.23843 203.8
[M+Na-2H]- 287.19925 162.0
[M]+ 266.22403 164.3
[M]- 266.22513 164.3
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