CID 546056

Isohexyl neopentanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CC(C)CCCOC(=O)C(C)(C)C

InChI

InChI=1S/C11H22O2/c1-9(2)7-6-8-13-10(12)11(3,4)5/h9H,6-8H2,1-5H3

InChIKey

PCUXMDACXTVDGR-UHFFFAOYSA-N

Compound name

4-methylpentyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3613
Patents: 186.16199 Da
Monoisotopic Mass: 3.6
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	146.2
[M+Na]+	209.15121	151.9
[M-H]-	185.15471	146.3
[M+NH4]+	204.19581	166.5
[M+K]+	225.12515	152.1
[M+H-H2O]+	169.15925	141.8
[M+HCOO]-	231.16019	165.7
[M+CH3COO]-	245.17584	186.0
[M+Na-2H]-	207.13666	149.0
[M]+	186.16144	149.8
[M]-	186.16254	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe