CID 3429

Hexane-1,2,3,4,5-pentol

Structural Information

Molecular Formula

C₆H₁₄O₅

SMILES

CC(C(C(C(CO)O)O)O)O

InChI

InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3

InChIKey

SKCKOFZKJLZSFA-UHFFFAOYSA-N

Compound name

hexane-1,2,3,4,5-pentol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 49
References: 14790
Patents: 166.08412 Da
Monoisotopic Mass: -2.0
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]+	167.09140	137.6
[M+Na]+	189.07334	141.5
[M-H]-	165.07684	130.8
[M+NH4]+	184.11794	154.2
[M+K]+	205.04728	141.2
[M+H-H2O]+	149.08138	133.3
[M+HCOO]-	211.08232	150.9
[M+CH3COO]-	225.09797	168.6
[M+Na-2H]-	187.05879	136.6
[M]+	166.08357	133.9
[M]-	166.08467	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe