CID 53814465

Chebi:229703

Structural Information

Molecular Formula

C₇H₆O₃

SMILES

C1=CC(=O)C=CC1C(=O)O

InChI

InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-5H,(H,9,10)

InChIKey

FRJCLFVLGNIIPX-UHFFFAOYSA-N

Compound name

4-oxocyclohexa-2,5-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 138.0317 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]+	139.038976	123.2
[M+Na]+	161.020918	131.2
[M-H]-	137.024424	125.9
[M+NH4]+	156.065523	144.2
[M+K]+	176.994858	130.0
[M+H-H2O]+	121.028960	118.4
[M+HCOO]-	183.029901	145.6
[M+CH3COO]-	197.045551	169.2
[M+Na-2H]-	159.006366	129.2
[M]+	138.03115142	121.8
[M]-	138.03224858	121.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe