CID 77302

1,2-heptanediol

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CCCCCC(CO)O

InChI

InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3

InChIKey

GCXZDAKFJKCPGK-UHFFFAOYSA-N

Compound name

heptane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6425
Patents: 132.11504 Da
Monoisotopic Mass: 1.3
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]+	133.12232	129.7
[M+Na]+	155.10426	138.7
[M+NH4]+	150.14886	136.9
[M+K]+	171.07820	134.0
[M-H]-	131.10776	128.0
[M+Na-2H]-	153.08971	132.1
[M]+	132.11449	130.2
[M]-	132.11559	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe