CID 4055

Menadione

Structural Information

Molecular Formula

C₁₁H₈O₂

SMILES

CC1=CC(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

InChIKey

MJVAVZPDRWSRRC-UHFFFAOYSA-N

Compound name

2-methylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 2547
References: 35492
Patents: 172.05243 Da
Monoisotopic Mass: 2.2
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]+	173.059706	130.7
[M+Na]+	195.041648	141.1
[M-H]-	171.045154	136.1
[M+NH4]+	190.086253	152.7
[M+K]+	211.015588	138.1
[M+H-H2O]+	155.049690	125.4
[M+HCOO]-	217.050631	154.0
[M+CH3COO]-	231.066281	180.9
[M+Na-2H]-	193.027096	138.3
[M]+	172.05188142	131.4
[M]-	172.05297858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe