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: 50
Patents: 186.16199 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	187.169266	147.4
[M+Na]+	209.151208	152.5
[M-H]-	185.154714	147.1
[M+NH4]+	204.195813	167.4
[M+K]+	225.125148	152.3
[M+H-H2O]+	169.159250	142.2
[M+HCOO]-	231.160191	168.3
[M+CH3COO]-	245.175841	186.4
[M+Na-2H]-	207.136656	149.3
[M]+	186.16144142	151.5
[M]-	186.16253858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe