CID 13875298

Daechualkaloid a

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

C1CC2N(C1)C3=C(CCC3=O)CO2

InChI

InChI=1S/C10H13NO2/c12-8-4-3-7-6-13-9-2-1-5-11(9)10(7)8/h9H,1-6H2

InChIKey

MTHASAHNRVFFOM-UHFFFAOYSA-N

Compound name

8-oxa-1-azatricyclo[7.3.0.02,6]dodec-2(6)-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 179.09464 Da
Monoisotopic Mass: 0.5
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]+	180.101916	137.2
[M+Na]+	202.083858	144.8
[M-H]-	178.087364	141.4
[M+NH4]+	197.128463	160.2
[M+K]+	218.057798	143.5
[M+H-H2O]+	162.091900	132.1
[M+HCOO]-	224.092841	155.2
[M+CH3COO]-	238.108491	150.5
[M+Na-2H]-	200.069306	140.9
[M]+	179.09409142	134.8
[M]-	179.09518858	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe