CID 540386

105263-08-9

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₃

SMILES

CC1=C(C(C(=C(O1)N)C#N)C2=CC=CO2)C(=O)C

InChI

InChI=1S/C13H12N2O3/c1-7(16)11-8(2)18-13(15)9(6-14)12(11)10-4-3-5-17-10/h3-5,12H,15H2,1-2H3

InChIKey

WSQKMSDKNFZDNH-UHFFFAOYSA-N

Compound name

5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 244.0848 Da
Monoisotopic Mass: 1.0
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]+	245.09208	155.9
[M+Na]+	267.07402	167.1
[M+NH4]+	262.11862	159.4
[M+K]+	283.04796	161.2
[M-H]-	243.07752	153.6
[M+Na-2H]-	265.05947	157.6
[M]+	244.08425	155.9
[M]-	244.08535	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe