CID 19211

2-tert-butyl-1,4-benzoquinone

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CC(C)(C)C1=CC(=O)C=CC1=O

InChI

InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3

InChIKey

NCCTVAJNFXYWTM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 40
References: 2086
Patents: 164.08372 Da
Monoisotopic Mass: 2.0
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	131.8
[M+Na]+	187.072938	140.8
[M-H]-	163.076444	136.1
[M+NH4]+	182.117543	153.2
[M+K]+	203.046878	139.3
[M+H-H2O]+	147.080980	127.3
[M+HCOO]-	209.081921	154.0
[M+CH3COO]-	223.097571	178.9
[M+Na-2H]-	185.058386	138.1
[M]+	164.08317142	132.5
[M]-	164.08426858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe