CID 8094

Heptanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CCCCCCC(=O)O

InChI

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

InChIKey

MNWFXJYAOYHMED-UHFFFAOYSA-N

Compound name

heptanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 209
References: 203050
Patents: 130.09938 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]+	131.10666	128.6
[M+Na]+	153.08860	138.2
[M+NH4]+	148.13320	136.0
[M+K]+	169.06254	133.1
[M-H]-	129.09210	127.2
[M+Na-2H]-	151.07405	131.5
[M]+	130.09883	129.3
[M]-	130.09993	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe