CID 19779201

Chebi:232331

Structural Information

Molecular Formula

SMILES

C1=CC(=O)C=CC1N

InChI

InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-5H,7H2

InChIKey

HPCCCPRLWQADFE-UHFFFAOYSA-N

Compound name

4-aminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 109.052765 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]+	110.06004	118.6
[M+Na]+	132.04198	130.7
[M+NH4]+	127.08659	127.9
[M+K]+	148.01592	124.8
[M-H]-	108.04549	121.4
[M+Na-2H]-	130.02743	125.8
[M]+	109.05222	121.0
[M]-	109.05331	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe