CID 71684698

1011268-23-7

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C#CCCCC(/C=C/C=O)O

InChI

InChI=1S/C9H12O2/c1-2-3-4-6-9(11)7-5-8-10/h1,5,7-9,11H,3-4,6H2/b7-5+

InChIKey

RXECVCDYORIBBT-FNORWQNLSA-N

Compound name

(E)-4-hydroxynon-2-en-8-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 152.08372 Da
Monoisotopic Mass: 0.6
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]+	153.090996	133.3
[M+Na]+	175.072938	141.9
[M-H]-	151.076444	131.6
[M+NH4]+	170.117543	151.6
[M+K]+	191.046878	139.1
[M+H-H2O]+	135.080980	122.9
[M+HCOO]-	197.081921	149.3
[M+CH3COO]-	211.097571	183.1
[M+Na-2H]-	173.058386	136.7
[M]+	152.08317142	128.7
[M]-	152.08426858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe