CID 12294

Butyl hexanoate

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCC(=O)OCCCC
InChI
InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChIKey
RPRPDTXKGSIXMD-UHFFFAOYSA-N
Compound name
butyl hexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

3494
Patents

172.14633 Da
Monoisotopic Mass

3.3
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