CID 8892

Hexanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCCCCC(=O)O

InChI

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

InChIKey

FUZZWVXGSFPDMH-UHFFFAOYSA-N

Compound name

hexanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 795
References: 94504
Patents: 116.08373 Da
Monoisotopic Mass: 1.9
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]+	117.09101	124.4
[M+Na]+	139.07295	131.3
[M-H]-	115.07645	123.4
[M+NH4]+	134.11755	146.5
[M+K]+	155.04689	131.0
[M+H-H2O]+	99.080990	120.3
[M+HCOO]-	161.08193	146.4
[M+CH3COO]-	175.09758	168.3
[M+Na-2H]-	137.05840	129.8
[M]+	116.08318	125.4
[M]-	116.08428	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe