CID 10821969

5-hydroxy-2,3-dimethyl-1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C

InChI

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

InChIKey

WBPHCLSNRLPSPK-UHFFFAOYSA-N

Compound name

5-hydroxy-2,3-dimethylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 202.06299 Da
Monoisotopic Mass: 2.7
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]+	203.07027	138.2
[M+Na]+	225.05221	149.4
[M-H]-	201.05571	142.8
[M+NH4]+	220.09681	158.8
[M+K]+	241.02615	146.0
[M+H-H2O]+	185.06025	133.3
[M+HCOO]-	247.06119	159.8
[M+CH3COO]-	261.07684	186.0
[M+Na-2H]-	223.03766	143.5
[M]+	202.06244	139.7
[M]-	202.06354	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe