CID 5282683

3-methyl-heptanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCC(C)CC(=O)O

InChI

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

InChIKey

DVESMWJFKVAFSP-UHFFFAOYSA-N

Compound name

3-methylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 884
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	134.0
[M+Na]+	167.10426	139.9
[M-H]-	143.10776	132.7
[M+NH4]+	162.14886	154.9
[M+K]+	183.07820	139.5
[M+H-H2O]+	127.11230	129.6
[M+HCOO]-	189.11324	154.4
[M+CH3COO]-	203.12889	175.3
[M+Na-2H]-	165.08971	137.0
[M]+	144.11449	135.1
[M]-	144.11559	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.