CID 8908

Hexyl acetate

Structural Information

Molecular Formula
C8H16O2
SMILES
CCCCCCOC(=O)C
InChI
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
InChIKey
AOGQPLXWSUTHQB-UHFFFAOYSA-N
Compound name
hexyl acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

75
References

33240
Patents

144.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 133.0
[M+Na]+ 167.10426 139.6
[M-H]- 143.10776 133.2
[M+NH4]+ 162.14886 154.8
[M+K]+ 183.07820 139.8
[M+H-H2O]+ 127.11230 128.3
[M+HCOO]- 189.11324 156.0
[M+CH3COO]- 203.12889 176.5
[M+Na-2H]- 165.08971 137.9
[M]+ 144.11449 136.6
[M]- 144.11559 136.6
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

No patent data available for this compound.