CID 79441

2-methoxy-3-methyl-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

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

InChI

InChI=1S/C12H10O3/c1-7-10(13)8-5-3-4-6-9(8)11(14)12(7)15-2/h3-6H,1-2H3

InChIKey

CNZJAOOYWYLTEC-UHFFFAOYSA-N

Compound name

2-methoxy-3-methylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 76
Patents: 202.06299 Da
Monoisotopic Mass: 2.1
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]+	203.070266	138.1
[M+Na]+	225.052208	148.8
[M-H]-	201.055714	143.7
[M+NH4]+	220.096813	159.1
[M+K]+	241.026148	146.2
[M+H-H2O]+	185.060250	132.5
[M+HCOO]-	247.061191	161.2
[M+CH3COO]-	261.076841	187.3
[M+Na-2H]-	223.037656	144.5
[M]+	202.06244142	141.0
[M]-	202.06353858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe