CID 3

176487-06-2

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

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

InChI

InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)

InChIKey

INCSWYKICIYAHB-UHFFFAOYSA-N

Compound name

5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 193
Patents: 156.04225 Da
Monoisotopic Mass: -0.3
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]+	157.04953	128.6
[M+Na]+	179.03147	136.2
[M-H]-	155.03497	128.7
[M+NH4]+	174.07607	147.6
[M+K]+	195.00541	134.3
[M+H-H2O]+	139.03951	124.0
[M+HCOO]-	201.04045	147.9
[M+CH3COO]-	215.05610	168.5
[M+Na-2H]-	177.01692	132.7
[M]+	156.04170	125.9
[M]-	156.04280	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe