CID 20404

2-isopropyl-5-methylhexanoic acid

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CC(C)CCC(C(C)C)C(=O)O

InChI

InChI=1S/C10H20O2/c1-7(2)5-6-9(8(3)4)10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12)

InChIKey

ZOINHQMIOAPOSQ-UHFFFAOYSA-N

Compound name

5-methyl-2-propan-2-ylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 115
Patents: 172.14633 Da
Monoisotopic Mass: 3.3
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	142.5
[M+Na]+	195.13555	150.4
[M+NH4]+	190.18015	148.9
[M+K]+	211.10949	147.1
[M-H]-	171.13905	140.3
[M+Na-2H]-	193.12100	143.4
[M]+	172.14578	142.6
[M]-	172.14688	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe