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]+ 273.086976 160.0
[M+Na]+ 295.068918 171.3
[M-H]- 271.072424 163.0
[M+NH4]+ 290.113523 176.6
[M+K]+ 311.042858 168.6
[M+H-H2O]+ 255.076960 151.5
[M+HCOO]- 317.077901 179.2
[M+CH3COO]- 331.093551 201.2
[M+Na-2H]- 293.054366 167.8
[M]+ 272.07915142 167.4
[M]- 272.08024858 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.