CID 604167

Methyl 1,4-dihydroxy-2-naphthoate

Structural Information

Molecular Formula

C₁₂H₁₀O₄

SMILES

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

InChI

InChI=1S/C12H10O4/c1-16-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,13-14H,1H3

InChIKey

CRMAPJSLKLVFBT-UHFFFAOYSA-N

Compound name

methyl 1,4-dihydroxynaphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 218.0579 Da
Monoisotopic Mass: 2.9
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]+	219.065176	143.4
[M+Na]+	241.047118	152.7
[M-H]-	217.050624	146.2
[M+NH4]+	236.091723	162.0
[M+K]+	257.021058	149.8
[M+H-H2O]+	201.055160	137.9
[M+HCOO]-	263.056101	163.9
[M+CH3COO]-	277.071751	183.9
[M+Na-2H]-	239.032566	149.2
[M]+	218.05735142	145.1
[M]-	218.05844858	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe