CID 592860

Puberulic acid

Structural Information

Molecular Formula

C₈H₆O₆

SMILES

C1=C(C=C(C(=C(C1=O)O)O)O)C(=O)O

InChI

InChI=1S/C8H6O6/c9-4-1-3(8(13)14)2-5(10)7(12)6(4)11/h1-2H,(H,13,14)(H3,9,10,11,12)

InChIKey

RRDGXYZZWSIADF-UHFFFAOYSA-N

Compound name

4,5,6-trihydroxy-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 77
Patents: 198.01643 Da
Monoisotopic Mass: -0.6
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]+	199.02371	130.8
[M+Na]+	221.00565	137.9
[M-H]-	197.00915	131.8
[M+NH4]+	216.05025	146.6
[M+K]+	236.97959	141.9
[M+H-H2O]+	181.01369	126.9
[M+HCOO]-	243.01463	149.5
[M+CH3COO]-	257.03028	177.4
[M+Na-2H]-	218.99110	133.6
[M]+	198.01588	127.9
[M]-	198.01698	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe