CID 16507

Schembl891246

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC(=CCCC(=CC(C=O)O)C)C

InChI

InChI=1S/C11H18O2/c1-9(2)5-4-6-10(3)7-11(13)8-12/h5,7-8,11,13H,4,6H2,1-3H3

InChIKey

DIHFALQHYSMKMB-UHFFFAOYSA-N

Compound name

2-hydroxy-4,8-dimethylnona-3,7-dienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 182.13068 Da
Monoisotopic Mass: 2.6
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]+	183.137956	145.0
[M+Na]+	205.119898	150.2
[M-H]-	181.123404	143.4
[M+NH4]+	200.164503	164.3
[M+K]+	221.093838	148.2
[M+H-H2O]+	165.127940	140.3
[M+HCOO]-	227.128881	163.8
[M+CH3COO]-	241.144531	182.0
[M+Na-2H]-	203.105346	145.2
[M]+	182.13013142	145.0
[M]-	182.13122858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe