CID 78522

4794-04-1

Structural Information

Molecular Formula

C₇H₈O₂

SMILES

C1C=CC(C=C1)C(=O)O

InChI

InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)

InChIKey

SITZRXZBFQSDJO-UHFFFAOYSA-N

Compound name

cyclohexa-2,5-diene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 71
Patents: 124.05243 Da
Monoisotopic Mass: 1.4
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]+	125.05971	123.3
[M+Na]+	147.04165	135.0
[M+NH4]+	142.08625	132.0
[M+K]+	163.01559	129.6
[M-H]-	123.04515	124.7
[M+Na-2H]-	145.02710	129.8
[M]+	124.05188	125.2
[M]-	124.05298	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.