CID 147513

62391-99-5

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCC(C(C)C)C(=O)O

InChI

InChI=1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)

InChIKey

ODPKTGAWWHZBOY-UHFFFAOYSA-N

Compound name

2-propan-2-ylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 355
Patents: 144.11504 Da
Monoisotopic Mass: 2.5
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]+	145.122316	134.0
[M+Na]+	167.104258	139.7
[M-H]-	143.107764	132.8
[M+NH4]+	162.148863	154.8
[M+K]+	183.078198	139.7
[M+H-H2O]+	127.112300	129.7
[M+HCOO]-	189.113241	153.4
[M+CH3COO]-	203.128891	176.2
[M+Na-2H]-	165.089706	135.8
[M]+	144.11449142	134.4
[M]-	144.11558858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe