CID 16067346

Carbonarone a

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CC=C(C=C1)CC2=CC(=O)C(=CO2)C(=O)N
InChI
InChI=1S/C13H11NO3/c14-13(16)11-8-17-10(7-12(11)15)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,16)
InChIKey
RQWMGMIZGOCPMP-UHFFFAOYSA-N
Compound name
6-benzyl-4-oxopyran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

229.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 148.7
[M+Na]+ 252.06312 157.0
[M-H]- 228.06662 156.2
[M+NH4]+ 247.10772 164.7
[M+K]+ 268.03706 154.9
[M+H-H2O]+ 212.07116 141.2
[M+HCOO]- 274.07210 172.9
[M+CH3COO]- 288.08775 191.2
[M+Na-2H]- 250.04857 154.7
[M]+ 229.07335 149.4
[M]- 229.07445 149.4
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