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

literature stripe

Patent stripe

patents stripe