CID 10377789

2-(3,4-dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

C1=CC2=C(C=C1C=O)OC(O2)C3=CC(=C(C=C3)O)O

InChI

InChI=1S/C14H10O5/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-7,14,16-17H

InChIKey

GVZIWSSFZNAGTN-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-1,3-benzodioxole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 258.05283 Da
Monoisotopic Mass: 2.0
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]+	259.060106	152.7
[M+Na]+	281.042048	162.6
[M-H]-	257.045554	160.2
[M+NH4]+	276.086653	168.7
[M+K]+	297.015988	161.0
[M+H-H2O]+	241.050090	147.2
[M+HCOO]-	303.051031	172.6
[M+CH3COO]-	317.066681	166.1
[M+Na-2H]-	279.027496	158.4
[M]+	258.05228142	155.8
[M]-	258.05337858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe