CID 62334

2-tert-butylcyclohexyl acetate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(=O)OC1CCCCC1C(C)(C)C
InChI
InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3
InChIKey
FINOAUDUYKVGDS-UHFFFAOYSA-N
Compound name
(2-tert-butylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

8264
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 147.2
[M+Na]+ 221.15121 151.9
[M-H]- 197.15471 150.1
[M+NH4]+ 216.19581 166.8
[M+K]+ 237.12515 151.3
[M+H-H2O]+ 181.15925 142.2
[M+HCOO]- 243.16019 164.6
[M+CH3COO]- 257.17584 185.7
[M+Na-2H]- 219.13666 149.8
[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

literature stripe

Patent stripe

patents stripe