CID 3041405

54023-73-3

Structural Information

Molecular Formula

C₁₄H₁₁NO₂

SMILES

CC(=O)C1=CC=C(C=C1)N=C2C=CC(=O)C=C2

InChI

InChI=1S/C14H11NO2/c1-10(16)11-2-4-12(5-3-11)15-13-6-8-14(17)9-7-13/h2-9H,1H3

InChIKey

PBIJFJHLHBBUFV-UHFFFAOYSA-N

Compound name

4-(4-acetylphenyl)iminocyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 225.07898 Da
Monoisotopic Mass: 1.6
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]+	226.08626	147.5
[M+Na]+	248.06820	155.2
[M-H]-	224.07170	155.9
[M+NH4]+	243.11280	165.9
[M+K]+	264.04214	152.2
[M+H-H2O]+	208.07624	140.0
[M+HCOO]-	270.07718	173.1
[M+CH3COO]-	284.09283	193.8
[M+Na-2H]-	246.05365	152.9
[M]+	225.07843	147.2
[M]-	225.07953	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe