CID 77862

2-butylhydroquinone

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

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

InChI

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

InChIKey

XRCRJFOGPCJKPF-UHFFFAOYSA-N

Compound name

2-butylbenzene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 15355
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]+	167.106656	135.1
[M+Na]+	189.088598	143.1
[M-H]-	165.092104	136.5
[M+NH4]+	184.133203	155.0
[M+K]+	205.062538	140.3
[M+H-H2O]+	149.096640	130.2
[M+HCOO]-	211.097581	156.9
[M+CH3COO]-	225.113231	175.4
[M+Na-2H]-	187.074046	140.5
[M]+	166.09883142	135.3
[M]-	166.09992858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe