CID 122826

Aaptamine

Structural Information

Molecular Formula
C13H12N2O2
SMILES
COC1=C(C2=NC=CC3=C2C(=C1)C=CN3)OC
InChI
InChI=1S/C13H12N2O2/c1-16-10-7-8-3-5-14-9-4-6-15-12(11(8)9)13(10)17-2/h3-7,14H,1-2H3
InChIKey
UERYGOYPBXIFQV-UHFFFAOYSA-N
Compound name
11,12-dimethoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1,3,5(13),7,9,11-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

39
Patents

228.08987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 150.1
[M+Na]+ 251.07909 159.7
[M-H]- 227.08259 151.1
[M+NH4]+ 246.12369 167.5
[M+K]+ 267.05303 155.5
[M+H-H2O]+ 211.08713 142.1
[M+HCOO]- 273.08807 167.8
[M+CH3COO]- 287.10372 162.1
[M+Na-2H]- 249.06454 159.4
[M]+ 228.08932 152.5
[M]- 228.09042 152.5
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