CID 11041742

Ethyl 3-cyclohexylbutanoate

Structural Information

Molecular Formula
C12H22O2
SMILES
CCOC(=O)CC(C)C1CCCCC1
InChI
InChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3
InChIKey
ILIIDBKOIBLECO-UHFFFAOYSA-N
Compound name
ethyl 3-cyclohexylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

198.16199 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 149.3
[M+Na]+ 221.15121 152.1
[M-H]- 197.15471 151.4
[M+NH4]+ 216.19581 168.2
[M+K]+ 237.12515 151.5
[M+H-H2O]+ 181.15925 143.2
[M+HCOO]- 243.16019 167.1
[M+CH3COO]- 257.17584 185.7
[M+Na-2H]- 219.13666 150.3
[M]+ 198.16144 146.8
[M]- 198.16254 146.8
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