CID 10221

Phthiocol

Structural Information

Molecular Formula

C₁₁H₈O₃

SMILES

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

InChI

InChI=1S/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,12H,1H3

InChIKey

BGVCGTNXEKDVCB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 3377
Patents: 188.04735 Da
Monoisotopic Mass: 1.2
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]+	189.054626	134.1
[M+Na]+	211.036568	144.9
[M-H]-	187.040074	138.5
[M+NH4]+	206.081173	155.0
[M+K]+	227.010508	141.6
[M+H-H2O]+	171.044610	129.1
[M+HCOO]-	233.045551	156.1
[M+CH3COO]-	247.061201	181.7
[M+Na-2H]-	209.022016	140.6
[M]+	188.04680142	134.9
[M]-	188.04789858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe