CID 211592

23433-04-7

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CCCCC(CCO)O

InChI

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

InChIKey

HTXVEEVTGGCUNC-UHFFFAOYSA-N

Compound name

heptane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1350
Patents: 132.11504 Da
Monoisotopic Mass: 1.1
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	131.6
[M+Na]+	155.10426	137.3
[M-H]-	131.10776	128.9
[M+NH4]+	150.14886	152.3
[M+K]+	171.07820	136.4
[M+H-H2O]+	115.11230	127.3
[M+HCOO]-	177.11324	151.5
[M+CH3COO]-	191.12889	169.6
[M+Na-2H]-	153.08971	135.7
[M]+	132.11449	131.6
[M]-	132.11559	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe