CID 59776527

2-aminobenzoyl acetaldehyde

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H9NO2/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,6H,5,10H2

InChIKey

IDWFMUPAEMSFNQ-UHFFFAOYSA-N

Compound name

3-(2-aminophenyl)-3-oxopropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 163.06332 Da
Monoisotopic Mass: 1.3
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]+	164.07060	132.3
[M+Na]+	186.05254	140.1
[M-H]-	162.05604	135.8
[M+NH4]+	181.09714	152.4
[M+K]+	202.02648	138.0
[M+H-H2O]+	146.06058	126.5
[M+HCOO]-	208.06152	157.1
[M+CH3COO]-	222.07717	179.7
[M+Na-2H]-	184.03799	137.8
[M]+	163.06277	131.6
[M]-	163.06387	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe