CID 10058609

Demethylaaptamine

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C1=CNC2=C3C1=CC(=O)C(=C3NC=C2)O
InChI
InChI=1S/C11H8N2O2/c14-8-5-6-1-3-12-7-2-4-13-10(9(6)7)11(8)15/h1-5,12-13,15H
InChIKey
NHBBADJLMIUAAT-UHFFFAOYSA-N
Compound name
12-hydroxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

200.05858 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 140.1
[M+Na]+ 223.04780 151.2
[M-H]- 199.05130 139.2
[M+NH4]+ 218.09240 157.4
[M+K]+ 239.02174 144.9
[M+H-H2O]+ 183.05584 133.4
[M+HCOO]- 245.05678 157.1
[M+CH3COO]- 259.07243 152.3
[M+Na-2H]- 221.03325 150.6
[M]+ 200.05803 139.2
[M]- 200.05913 139.2
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