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
trans-ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

518
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 145.7
[M+Na]+ 221.151208 151.7
[M-H]- 197.154714 149.0
[M+NH4]+ 216.195813 167.5
[M+K]+ 237.125148 151.0
[M+H-H2O]+ 181.159250 141.2
[M+HCOO]- 243.160191 164.6
[M+CH3COO]- 257.175841 186.7
[M+Na-2H]- 219.136656 148.2
[M]+ 198.16144142 145.0
[M]- 198.16253858 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