CID 106701

Isopropyl 2-ethylhexanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCC(CC)C(=O)OC(C)C

InChI

InChI=1S/C11H22O2/c1-5-7-8-10(6-2)11(12)13-9(3)4/h9-10H,5-8H2,1-4H3

InChIKey

KWJPCZGVGLPKMD-UHFFFAOYSA-N

Compound name

propan-2-yl 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 291
Patents: 186.16199 Da
Monoisotopic Mass: 3.8
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]+	187.16927	147.4
[M+Na]+	209.15121	152.4
[M-H]-	185.15471	147.2
[M+NH4]+	204.19581	167.4
[M+K]+	225.12515	152.6
[M+H-H2O]+	169.15925	142.3
[M+HCOO]-	231.16019	167.4
[M+CH3COO]-	245.17584	187.2
[M+Na-2H]-	207.13666	148.1
[M]+	186.16144	150.8
[M]-	186.16254	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe