CID 129628810

Pentohexal

Structural Information

Molecular Formula

C₁₇H₃₂O₂

SMILES

CCCCC(CCCCCC(CCCC)C=O)C=O

InChI

InChI=1S/C17H32O2/c1-3-5-10-16(14-18)12-8-7-9-13-17(15-19)11-6-4-2/h14-17H,3-13H2,1-2H3

InChIKey

NRLSAJFRSGGBAB-UHFFFAOYSA-N

Compound name

2,8-dibutylnonanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.24023 Da
Monoisotopic Mass: 5.5
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]+	269.247506	173.2
[M+Na]+	291.229448	176.0
[M-H]-	267.232954	171.7
[M+NH4]+	286.274053	189.7
[M+K]+	307.203388	173.6
[M+H-H2O]+	251.237490	166.9
[M+HCOO]-	313.238431	192.3
[M+CH3COO]-	327.254081	204.1
[M+Na-2H]-	289.214896	171.9
[M]+	268.23968142	178.9
[M]-	268.24077858	178.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.