CID 195328

Ks iv

Structural Information

Molecular Formula

C₁₇H₁₂O₆

SMILES

C1=CC(=C(C=C1C2=C3C=C(C(=CC3=CC(=C2)C(=O)O)O)O)O)O

InChI

InChI=1S/C17H12O6/c18-13-2-1-8(5-14(13)19)11-4-10(17(22)23)3-9-6-15(20)16(21)7-12(9)11/h1-7,18-21H,(H,22,23)

InChIKey

ZSKDVJYWOHBGNI-UHFFFAOYSA-N

Compound name

4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 312.0634 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]+	313.070676	167.3
[M+Na]+	335.052618	176.2
[M-H]-	311.056124	169.8
[M+NH4]+	330.097223	179.8
[M+K]+	351.026558	171.5
[M+H-H2O]+	295.060660	160.6
[M+HCOO]-	357.061601	182.9
[M+CH3COO]-	371.077251	198.1
[M+Na-2H]-	333.038066	169.6
[M]+	312.06285142	166.9
[M]-	312.06394858	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe