CID 6453798

6,6-dimethylheptanoic acid

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

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

InChI

InChI=1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)

InChIKey

AAOISIQFPPAFQO-UHFFFAOYSA-N

Compound name

6,6-dimethylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3338
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	137.5
[M+Na]+	181.11990	146.5
[M+NH4]+	176.16450	144.4
[M+K]+	197.09384	142.1
[M-H]-	157.12340	135.5
[M+Na-2H]-	179.10535	139.8
[M]+	158.13013	138.0
[M]-	158.13123	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe