CID 373912

3,8-dimethyl-1,2-naphthoquinone

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

CC1=C2C(=CC=C1)C=C(C(=O)C2=O)C

InChI

InChI=1S/C12H10O2/c1-7-4-3-5-9-6-8(2)11(13)12(14)10(7)9/h3-6H,1-2H3

InChIKey

DKHAQNNRAKURNG-UHFFFAOYSA-N

Compound name

3,8-dimethylnaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 186.06808 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]+	187.075356	134.7
[M+Na]+	209.057298	145.6
[M-H]-	185.060804	140.3
[M+NH4]+	204.101903	156.5
[M+K]+	225.031238	142.4
[M+H-H2O]+	169.065340	129.5
[M+HCOO]-	231.066281	157.7
[M+CH3COO]-	245.081931	185.1
[M+Na-2H]-	207.042746	141.1
[M]+	186.06753142	136.2
[M]-	186.06862858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe