CID 117094806

(1r,6s)-allyl 2,2,6-trimethylcyclohexanecarboxylate

Structural Information

Molecular Formula
C13H22O2
SMILES
C[C@H]1CCCC([C@@H]1C(=O)OCC=C)(C)C
InChI
InChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKey
VLGGPCDFFINQCD-QWRGUYRKSA-N
Compound name
prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

210.16199 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 148.6
[M+Na]+ 233.15121 154.5
[M-H]- 209.15471 151.7
[M+NH4]+ 228.19581 169.8
[M+K]+ 249.12515 152.9
[M+H-H2O]+ 193.15925 144.0
[M+HCOO]- 255.16019 167.4
[M+CH3COO]- 269.17584 188.8
[M+Na-2H]- 231.13666 150.6
[M]+ 210.16144 147.6
[M]- 210.16254 147.6
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