CID 95086

2092-49-1

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O

InChI

InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3

InChIKey

NSTQUZVZBUTVPY-UHFFFAOYSA-N

Compound name

3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 8
References: 698
Patents: 302.07904 Da
Monoisotopic Mass: 1.7
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]+	303.086316	163.8
[M+Na]+	325.068258	174.0
[M-H]-	301.071764	169.4
[M+NH4]+	320.112863	178.2
[M+K]+	341.042198	170.9
[M+H-H2O]+	285.076300	156.6
[M+HCOO]-	347.077241	186.0
[M+CH3COO]-	361.092891	201.6
[M+Na-2H]-	323.053706	166.0
[M]+	302.07849142	169.6
[M]-	302.07958858	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe