CID 102333905

2-methoxy-3-oxoaaptamine

Structural Information

Molecular Formula
C14H12N2O4
SMILES
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C(=N2)OC)OC
InChI
InChI=1S/C14H12N2O4/c1-18-8-6-7-4-5-15-10-9(7)11(13(8)19-2)16-14(20-3)12(10)17/h4-6H,1-3H3
InChIKey
KOKSQNCCJRKXHL-UHFFFAOYSA-N
Compound name
3,11,12-trimethoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),2,5,7,9,11-hexaen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

0
Patents

272.0797 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08698 160.0
[M+Na]+ 295.06892 171.3
[M-H]- 271.07242 163.0
[M+NH4]+ 290.11352 176.6
[M+K]+ 311.04286 168.6
[M+H-H2O]+ 255.07696 151.5
[M+HCOO]- 317.07790 179.2
[M+CH3COO]- 331.09355 201.2
[M+Na-2H]- 293.05437 167.8
[M]+ 272.07915 167.4
[M]- 272.08025 167.4
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

No patent data available for this compound.