CID 77863

2-butyl-p-benzoquinone

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCCCC1=CC(=O)C=CC1=O

InChI

InChI=1S/C10H12O2/c1-2-3-4-8-7-9(11)5-6-10(8)12/h5-7H,2-4H2,1H3

InChIKey

AMQCWFKKFGSNNA-UHFFFAOYSA-N

Compound name

2-butylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 506
Patents: 164.08372 Da
Monoisotopic Mass: 1.9
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]+	165.090996	132.2
[M+Na]+	187.072938	140.6
[M-H]-	163.076444	136.1
[M+NH4]+	182.117543	153.3
[M+K]+	203.046878	138.7
[M+H-H2O]+	147.080980	127.0
[M+HCOO]-	209.081921	155.9
[M+CH3COO]-	223.097571	179.2
[M+Na-2H]-	185.058386	137.7
[M]+	164.08317142	133.4
[M]-	164.08426858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe