CID 5011754

3-(4-pyridylamino)phthalide

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂

SMILES

C1=CC=C2C(=C1)C(OC2=O)NC3=CC=NC=C3

InChI

InChI=1S/C13H10N2O2/c16-13-11-4-2-1-3-10(11)12(17-13)15-9-5-7-14-8-6-9/h1-8,12H,(H,14,15)

InChIKey

CPXMAXYXGJYMJZ-UHFFFAOYSA-N

Compound name

3-(pyridin-4-ylamino)-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 226.07423 Da
Monoisotopic Mass: 1.8
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]+	227.081506	146.1
[M+Na]+	249.063448	154.9
[M-H]-	225.066954	153.5
[M+NH4]+	244.108053	164.0
[M+K]+	265.037388	152.0
[M+H-H2O]+	209.071490	138.5
[M+HCOO]-	271.072431	169.5
[M+CH3COO]-	285.088081	159.6
[M+Na-2H]-	247.048896	154.0
[M]+	226.07368142	146.4
[M]-	226.07477858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe