CID 22959348

4-methyl-2-(propan-2-yl)pentanoic acid

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

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

InChI

InChI=1S/C9H18O2/c1-6(2)5-8(7(3)4)9(10)11/h6-8H,5H2,1-4H3,(H,10,11)

InChIKey

FVTYKVHAFJRVJE-UHFFFAOYSA-N

Compound name

4-methyl-2-propan-2-ylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 158.13068 Da
Monoisotopic Mass: 2.8
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	138.1
[M+Na]+	181.11990	146.3
[M+NH4]+	176.16450	144.7
[M+K]+	197.09384	143.1
[M-H]-	157.12340	136.0
[M+Na-2H]-	179.10535	139.3
[M]+	158.13013	138.3
[M]-	158.13123	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe