CID 80388

Cyclohexyl hexanoate

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCC(=O)OC1CCCCC1
InChI
InChI=1S/C12H22O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h11H,2-10H2,1H3
InChIKey
DTNOERNOMHQUCN-UHFFFAOYSA-N
Compound name
cyclohexyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1527
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 149.1
[M+Na]+ 221.15121 152.2
[M-H]- 197.15471 151.1
[M+NH4]+ 216.19581 168.1
[M+K]+ 237.12515 151.1
[M+H-H2O]+ 181.15925 142.9
[M+HCOO]- 243.16019 168.0
[M+CH3COO]- 257.17584 184.9
[M+Na-2H]- 219.13666 151.4
[M]+ 198.16144 147.3
[M]- 198.16254 147.3
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