CID 86537

17292-57-8

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

CC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H13NO3/c1-12(15(18)13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h2-11H,1H3

InChIKey

ZNZDJSGUWLGTLA-UHFFFAOYSA-N

Compound name

[(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4901
Patents: 267.08954 Da
Monoisotopic Mass: 3.3
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]+	268.09682	160.3
[M+Na]+	290.07876	165.5
[M-H]-	266.08226	168.0
[M+NH4]+	285.12336	176.1
[M+K]+	306.05270	163.5
[M+H-H2O]+	250.08680	151.9
[M+HCOO]-	312.08774	184.8
[M+CH3COO]-	326.10339	200.4
[M+Na-2H]-	288.06421	164.5
[M]+	267.08899	161.4
[M]-	267.09009	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe