CID 14739871

5-butylbenzene-1,3-diol

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CCCCC1=CC(=CC(=C1)O)O

InChI

InChI=1S/C10H14O2/c1-2-3-4-8-5-9(11)7-10(12)6-8/h5-7,11-12H,2-4H2,1H3

InChIKey

JOZMGUQZTOWLAS-UHFFFAOYSA-N

Compound name

5-butylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2891
Patents: 166.09938 Da
Monoisotopic Mass: 3.1
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]+	167.10666	135.2
[M+Na]+	189.08860	147.8
[M+NH4]+	184.13320	143.5
[M+K]+	205.06254	141.5
[M-H]-	165.09210	136.7
[M+Na-2H]-	187.07405	141.2
[M]+	166.09883	137.3
[M]-	166.09993	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe