CID 8164

Octyl acetate

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCCCCOC(=O)C
InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey
YLYBTZIQSIBWLI-UHFFFAOYSA-N
Compound name
octyl acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

283
References

36497
Patents

172.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 141.5
[M+Na]+ 195.13555 151.1
[M+NH4]+ 190.18015 148.7
[M+K]+ 211.10949 144.9
[M-H]- 171.13905 140.5
[M+Na-2H]- 193.12100 144.2
[M]+ 172.14578 142.3
[M]- 172.14688 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