CID 5281636

Gentisin

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O

InChI

InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3

InChIKey

XOXYHGOIRWABTC-UHFFFAOYSA-N

Compound name

1,7-dihydroxy-3-methoxyxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 1476
Patents: 258.05283 Da
Monoisotopic Mass: 2.8
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]+	259.06011	151.6
[M+Na]+	281.04205	168.3
[M+NH4]+	276.08665	159.8
[M+K]+	297.01599	162.1
[M-H]-	257.04555	155.4
[M+Na-2H]-	279.02750	157.8
[M]+	258.05228	155.2
[M]-	258.05338	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe