CID 91339

Einecs 246-737-3

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C1CCCC(C1)(C)C)OC(=O)C
InChI
InChI=1S/C12H22O2/c1-9(14-10(2)13)11-6-5-7-12(3,4)8-11/h9,11H,5-8H2,1-4H3
InChIKey
YWVSYRJWCROMKO-UHFFFAOYSA-N
Compound name
1-(3,3-dimethylcyclohexyl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

233
Patents

198.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 147.0
[M+Na]+ 221.15121 151.8
[M-H]- 197.15471 149.9
[M+NH4]+ 216.19581 168.4
[M+K]+ 237.12515 151.6
[M+H-H2O]+ 181.15925 142.4
[M+HCOO]- 243.16019 164.9
[M+CH3COO]- 257.17584 186.4
[M+Na-2H]- 219.13666 148.8
[M]+ 198.16144 145.3
[M]- 198.16254 145.3
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