CID 10036084

Demethyloxyaaptamine

Structural Information

Molecular Formula
C12H8N2O2
SMILES
COC1=CC2=C3C(=NC=C2)C=CN=C3C1=O
InChI
InChI=1S/C12H8N2O2/c1-16-9-6-7-2-4-13-8-3-5-14-11(10(7)8)12(9)15/h2-6H,1H3
InChIKey
GANPHKNZVLUMPJ-UHFFFAOYSA-N
Compound name
11-methoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9(13),10-hexaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

212.05858 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06586 143.8
[M+Na]+ 235.04780 154.6
[M-H]- 211.05130 146.4
[M+NH4]+ 230.09240 162.4
[M+K]+ 251.02174 150.8
[M+H-H2O]+ 195.05584 135.7
[M+HCOO]- 257.05678 163.5
[M+CH3COO]- 271.07243 157.0
[M+Na-2H]- 233.03325 154.0
[M]+ 212.05803 147.0
[M]- 212.05913 147.0
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