CID 11735763

22471-55-2

Structural Information

Molecular Formula
C12H22O2
SMILES
CCOC(=O)[C@@H]1[C@H](CCCC1(C)C)C
InChI
InChI=1S/C12H22O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKey
TUEUDXZEBRMJEV-UWVGGRQHSA-N
Compound name
ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

542
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 145.7
[M+Na]+ 221.15121 151.7
[M-H]- 197.15471 149.0
[M+NH4]+ 216.19581 167.5
[M+K]+ 237.12515 151.0
[M+H-H2O]+ 181.15925 141.2
[M+HCOO]- 243.16019 164.6
[M+CH3COO]- 257.17584 186.7
[M+Na-2H]- 219.13666 148.2
[M]+ 198.16144 145.0
[M]- 198.16254 145.0
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