CID 171233

1,4-ipomeadiol

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC(CC(CC1=COC=C1)O)O

InChI

InChI=1S/C9H14O3/c1-7(10)4-9(11)5-8-2-3-12-6-8/h2-3,6-7,9-11H,4-5H2,1H3

InChIKey

VTUSNBRLKKKEAC-UHFFFAOYSA-N

Compound name

1-(furan-3-yl)pentane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 170.0943 Da
Monoisotopic Mass: 0.7
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]+	171.10158	138.4
[M+Na]+	193.08352	144.2
[M-H]-	169.08702	139.8
[M+NH4]+	188.12812	157.7
[M+K]+	209.05746	144.0
[M+H-H2O]+	153.09156	133.3
[M+HCOO]-	215.09250	158.4
[M+CH3COO]-	229.10815	173.9
[M+Na-2H]-	191.06897	141.7
[M]+	170.09375	138.8
[M]-	170.09485	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe