CID 95689

4-(isopropyl)cyclohexyl propionate

Structural Information

Molecular Formula
C12H22O2
SMILES
CCC(=O)OC1CCC(CC1)C(C)C
InChI
InChI=1S/C12H22O2/c1-4-12(13)14-11-7-5-10(6-8-11)9(2)3/h9-11H,4-8H2,1-3H3
InChIKey
FFEOEKMMMQFWBO-UHFFFAOYSA-N
Compound name
(4-propan-2-ylcyclohexyl) propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

46
Patents

198.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 148.2
[M+Na]+ 221.15121 152.0
[M-H]- 197.15471 150.7
[M+NH4]+ 216.19581 167.5
[M+K]+ 237.12515 151.5
[M+H-H2O]+ 181.15925 142.5
[M+HCOO]- 243.16019 166.1
[M+CH3COO]- 257.17584 186.9
[M+Na-2H]- 219.13666 148.7
[M]+ 198.16144 146.2
[M]- 198.16254 146.2
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