CID 78097

Nsc 11851

Structural Information

Molecular Formula

C₁₄H₁₀O₄

SMILES

CC1=CC(=O)C(=O)C=C1C2=CC(=O)C(=O)C=C2C

InChI

InChI=1S/C14H10O4/c1-7-3-11(15)13(17)5-9(7)10-6-14(18)12(16)4-8(10)2/h3-6H,1-2H3

InChIKey

BWZTUXCLGZTTAB-UHFFFAOYSA-N

Compound name

4-methyl-5-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.0579 Da
Monoisotopic Mass: -0.6
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]+	243.065176	146.1
[M+Na]+	265.047118	157.1
[M-H]-	241.050624	154.2
[M+NH4]+	260.091723	164.4
[M+K]+	281.021058	153.9
[M+H-H2O]+	225.055160	139.8
[M+HCOO]-	287.056101	169.3
[M+CH3COO]-	301.071751	195.0
[M+Na-2H]-	263.032566	148.5
[M]+	242.05735142	147.8
[M]-	242.05844858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.