CID 548927

1,7-octadiene-3,6-diol, 2,6-dimethyl-

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(=C)C(CCC(C)(C=C)O)O

InChI

InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3

InChIKey

HZHJGFRDKJPQPV-UHFFFAOYSA-N

Compound name

2,6-dimethylocta-1,7-diene-3,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 61
Patents: 170.13068 Da
Monoisotopic Mass: 1.7
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]+	171.13796	141.3
[M+Na]+	193.11990	146.7
[M-H]-	169.12340	138.6
[M+NH4]+	188.16450	160.5
[M+K]+	209.09384	144.6
[M+H-H2O]+	153.12794	137.5
[M+HCOO]-	215.12888	158.2
[M+CH3COO]-	229.14453	178.0
[M+Na-2H]-	191.10535	143.5
[M]+	170.13013	140.0
[M]-	170.13123	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe