CID 70291

935-92-2

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

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

InChI

InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3

InChIKey

QIXDHVDGPXBRRD-UHFFFAOYSA-N

Compound name

2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 1828
Patents: 150.06808 Da
Monoisotopic Mass: 1.8
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]+	151.07536	125.2
[M+Na]+	173.05730	136.0
[M-H]-	149.06080	130.1
[M+NH4]+	168.10190	147.6
[M+K]+	189.03124	134.4
[M+H-H2O]+	133.06534	120.8
[M+HCOO]-	195.06628	149.3
[M+CH3COO]-	209.08193	178.6
[M+Na-2H]-	171.04275	130.1
[M]+	150.06753	126.9
[M]-	150.06863	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe