CID 90716

6-methylheptanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CC(C)CCCCC(=O)O

InChI

InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChIKey

OEOIWYCWCDBOPA-UHFFFAOYSA-N

Compound name

6-methylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 13863
Patents: 144.11504 Da
Monoisotopic Mass: 2.7
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]+	145.12232	133.3
[M+Na]+	167.10426	142.4
[M+NH4]+	162.14886	140.4
[M+K]+	183.07820	137.8
[M-H]-	143.10776	131.7
[M+Na-2H]-	165.08971	135.6
[M]+	144.11449	133.8
[M]-	144.11559	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe