CID 43222

2,6-dimethylheptanoate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CC(C)CCCC(C)C(=O)O

InChI

InChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)

InChIKey

MDAPKSVKYITQHQ-UHFFFAOYSA-N

Compound name

2,6-dimethylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 459
Patents: 158.13068 Da
Monoisotopic Mass: 3.1
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]+	159.13796	138.7
[M+Na]+	181.11990	144.0
[M-H]-	157.12340	137.4
[M+NH4]+	176.16450	159.0
[M+K]+	197.09384	143.8
[M+H-H2O]+	141.12794	134.2
[M+HCOO]-	203.12888	157.8
[M+CH3COO]-	217.14453	179.2
[M+Na-2H]-	179.10535	139.9
[M]+	158.13013	139.5
[M]-	158.13123	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe