CID 10886

Pentyl hexanoate

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCCC(=O)OCCCCC
InChI
InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
InChIKey
WRFZKAGPPQGDDQ-UHFFFAOYSA-N
Compound name
pentyl hexanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7
References

1538
Patents

186.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 147.1
[M+Na]+ 209.15121 152.4
[M-H]- 185.15471 146.6
[M+NH4]+ 204.19581 167.1
[M+K]+ 225.12515 151.7
[M+H-H2O]+ 169.15925 141.7
[M+HCOO]- 231.16019 169.0
[M+CH3COO]- 245.17584 185.5
[M+Na-2H]- 207.13666 150.3
[M]+ 186.16144 151.8
[M]- 186.16254 151.8
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