CID 93127

4-hydroxyundecenal

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCCC(C=CC=O)O

InChI

InChI=1S/C11H20O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h7,9-11,13H,2-6,8H2,1H3

InChIKey

NJTMUAIJWHYHAO-UHFFFAOYSA-N

Compound name

4-hydroxyundec-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 184.14633 Da
Monoisotopic Mass: 2.7
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]+	185.153606	146.2
[M+Na]+	207.135548	151.4
[M-H]-	183.139054	144.3
[M+NH4]+	202.180153	165.5
[M+K]+	223.109488	149.1
[M+H-H2O]+	167.143590	141.1
[M+HCOO]-	229.144531	166.7
[M+CH3COO]-	243.160181	181.9
[M+Na-2H]-	205.120996	148.8
[M]+	184.14578142	148.2
[M]-	184.14687858	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe