CID 73772

Pentanoic acid, cyclohexyl ester

Structural Information

Molecular Formula
C11H20O2
SMILES
CCCCC(=O)OC1CCCCC1
InChI
InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3
InChIKey
YLCHTSSXNSNXSW-UHFFFAOYSA-N
Compound name
cyclohexyl pentanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

319
Patents

184.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 144.5
[M+Na]+ 207.13555 148.0
[M-H]- 183.13905 146.7
[M+NH4]+ 202.18015 164.0
[M+K]+ 223.10949 147.2
[M+H-H2O]+ 167.14359 138.5
[M+HCOO]- 229.14453 163.7
[M+CH3COO]- 243.16018 181.8
[M+Na-2H]- 205.12100 147.3
[M]+ 184.14578 142.3
[M]- 184.14688 142.3
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