CID 10491411

Chembl135537

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

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

InChI

InChI=1S/C14H10O5/c15-7-8-2-1-3-9(6-8)10-4-5-11(16)13(18)14(19)12(10)17/h1-7H,(H3,16,17,18,19)

InChIKey

HSWQSVZVZAOILC-UHFFFAOYSA-N

Compound name

3-(2,3,4-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 65
Patents: 258.05283 Da
Monoisotopic Mass: 0.8
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	151.4
[M+Na]+	281.04205	159.3
[M-H]-	257.04555	156.8
[M+NH4]+	276.08665	165.8
[M+K]+	297.01599	161.2
[M+H-H2O]+	241.05009	146.5
[M+HCOO]-	303.05103	171.9
[M+CH3COO]-	317.06668	190.9
[M+Na-2H]-	279.02750	154.4
[M]+	258.05228	149.6
[M]-	258.05338	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe