CID 540386

5-acetyl-2-amino-4-(2-furanyl)-6-methyl-4h-pyran-3-carbonitrile

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 156.4
[M+Na]+ 267.07402 167.3
[M-H]- 243.07752 163.1
[M+NH4]+ 262.11862 171.0
[M+K]+ 283.04796 165.3
[M+H-H2O]+ 227.08206 143.3
[M+HCOO]- 289.08300 175.0
[M+CH3COO]- 303.09865 206.8
[M+Na-2H]- 265.05947 158.2
[M]+ 244.08425 153.0
[M]- 244.08535 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe