CID 395377

Isoaaptamine

Structural Information

Molecular Formula
C13H12N2O2
SMILES
CN1C=CC2=NC=CC3=CC(=C(C1=C32)O)OC
InChI
InChI=1S/C13H12N2O2/c1-15-6-4-9-11-8(3-5-14-9)7-10(17-2)13(16)12(11)15/h3-7,16H,1-2H3
InChIKey
MPBUGSHDXOJPKR-UHFFFAOYSA-N
Compound name
11-methoxy-2-methyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-12-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

6
Patents

228.08987 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 150.7
[M+Na]+ 251.07909 161.3
[M-H]- 227.08259 152.1
[M+NH4]+ 246.12369 168.4
[M+K]+ 267.05303 157.1
[M+H-H2O]+ 211.08713 142.9
[M+HCOO]- 273.08807 168.3
[M+CH3COO]- 287.10372 163.0
[M+Na-2H]- 249.06454 159.2
[M]+ 228.08932 153.5
[M]- 228.09042 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.