CID 98810

5-acetylvaleric acid

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(=O)CCCCC(=O)O

InChI

InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)

InChIKey

IZOQMUVIDMLRDC-UHFFFAOYSA-N

Compound name

6-oxoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 791
Patents: 144.07864 Da
Monoisotopic Mass: 0.2
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]+	145.08592	131.1
[M+Na]+	167.06786	139.9
[M+NH4]+	162.11246	137.5
[M+K]+	183.04180	136.1
[M-H]-	143.07136	128.7
[M+Na-2H]-	165.05331	133.0
[M]+	144.07809	131.3
[M]-	144.07919	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe