CID 3013977

1129-21-1

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

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

InChIKey

WZJTXQRITQYKKG-UHFFFAOYSA-N

Compound name

4-tert-butylcyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 57
Patents: 164.08372 Da
Monoisotopic Mass: 1.6
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]+	165.09100	131.8
[M+Na]+	187.07294	140.8
[M-H]-	163.07644	136.1
[M+NH4]+	182.11754	153.2
[M+K]+	203.04688	139.3
[M+H-H2O]+	147.08098	127.3
[M+HCOO]-	209.08192	154.0
[M+CH3COO]-	223.09757	178.9
[M+Na-2H]-	185.05839	138.1
[M]+	164.08317	132.5
[M]-	164.08427	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe