CID 208867

2-pentyl hexanoate

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCCC(=O)OC(C)CCC
InChI
InChI=1S/C11H22O2/c1-4-6-7-9-11(12)13-10(3)8-5-2/h10H,4-9H2,1-3H3
InChIKey
LDSKHRQOZJYTFX-UHFFFAOYSA-N
Compound name
pentan-2-yl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

186.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 147.4
[M+Na]+ 209.15121 152.5
[M-H]- 185.15471 147.1
[M+NH4]+ 204.19581 167.4
[M+K]+ 225.12515 152.3
[M+H-H2O]+ 169.15925 142.2
[M+HCOO]- 231.16019 168.3
[M+CH3COO]- 245.17584 186.4
[M+Na-2H]- 207.13666 149.3
[M]+ 186.16144 151.5
[M]- 186.16254 151.5
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