CID 379

Octanoic acid

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCCCCC(=O)O

InChI

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

InChIKey

WWZKQHOCKIZLMA-UHFFFAOYSA-N

Compound name

octanoic acid

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 2106
References: 220139
Patents: 144.11504 Da
Monoisotopic Mass: 3.0
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	133.8
[M+Na]+	167.104258	139.8
[M-H]-	143.107764	132.4
[M+NH4]+	162.148863	154.7
[M+K]+	183.078198	138.9
[M+H-H2O]+	127.112300	129.2
[M+HCOO]-	189.113241	155.1
[M+CH3COO]-	203.128891	174.4
[M+Na-2H]-	165.089706	138.0
[M]+	144.11449142	135.4
[M]-	144.11558858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe