CID 172640799

Dtxsid701365799

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

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

InChI

InChI=1S/C10H18O3/c1-8(2)5-4-6-10(3,13)9(12)7-11/h5,7,9,12-13H,4,6H2,1-3H3

InChIKey

SQPYJHBXPWBUAL-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-3,7-dimethyloct-6-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.1256 Da
Monoisotopic Mass: 1.0
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]+	187.132876	144.5
[M+Na]+	209.114818	149.9
[M-H]-	185.118324	141.8
[M+NH4]+	204.159423	163.1
[M+K]+	225.088758	148.4
[M+H-H2O]+	169.122860	140.5
[M+HCOO]-	231.123801	161.6
[M+CH3COO]-	245.139451	179.4
[M+Na-2H]-	207.100266	146.8
[M]+	186.12505142	144.6
[M]-	186.12614858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.