CID 82195

7761-80-0

Structural Information

Molecular Formula

C₁₄H₁₁NO₃

SMILES

CC(=O)OC1=CC=C(C=C1)N=C2C=CC(=O)C=C2

InChI

InChI=1S/C14H11NO3/c1-10(16)18-14-8-4-12(5-9-14)15-11-2-6-13(17)7-3-11/h2-9H,1H3

InChIKey

XAFOVULQFHVXSZ-UHFFFAOYSA-N

Compound name

[4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 94
Patents: 241.0739 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]+	242.08118	151.0
[M+Na]+	264.06312	158.6
[M-H]-	240.06662	159.3
[M+NH4]+	259.10772	168.7
[M+K]+	280.03706	156.2
[M+H-H2O]+	224.07116	143.2
[M+HCOO]-	286.07210	176.8
[M+CH3COO]-	300.08775	195.3
[M+Na-2H]-	262.04857	156.4
[M]+	241.07335	152.0
[M]-	241.07445	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe