CID 62003

4-methylnonanoic acid

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCCC(C)CCC(=O)O

InChI

InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChIKey

WQTZCQIRCYSUBQ-UHFFFAOYSA-N

Compound name

4-methylnonanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 596
Patents: 172.14633 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]+	173.15361	142.2
[M+Na]+	195.13555	150.8
[M+NH4]+	190.18015	148.9
[M+K]+	211.10949	145.8
[M-H]-	171.13905	140.4
[M+Na-2H]-	193.12100	143.9
[M]+	172.14578	142.6
[M]-	172.14688	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe