CID 190319

6-hydroxyhexanal

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

C(CCC=O)CCO

InChI

InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h5,8H,1-4,6H2

InChIKey

FPFTWHJPEMPAGE-UHFFFAOYSA-N

Compound name

6-hydroxyhexanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1486
Patents: 116.08373 Da
Monoisotopic Mass: 0.0
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]+	117.09101	123.9
[M+Na]+	139.07295	131.0
[M-H]-	115.07645	122.8
[M+NH4]+	134.11755	146.0
[M+K]+	155.04689	130.3
[M+H-H2O]+	99.080990	119.7
[M+HCOO]-	161.08193	146.9
[M+CH3COO]-	175.09758	167.5
[M+Na-2H]-	137.05840	130.6
[M]+	116.08318	125.5
[M]-	116.08428	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe