CID 24776508

1-n-ethyl aaptamine

Structural Information

Molecular Formula
C15H16N2O2
SMILES
CCN1C=CC2=NC=CC3=CC(=C(C1=C32)OC)OC
InChI
InChI=1S/C15H16N2O2/c1-4-17-8-6-11-13-10(5-7-16-11)9-12(18-2)15(19-3)14(13)17/h5-9H,4H2,1-3H3
InChIKey
QMHBBEHRVQRJER-UHFFFAOYSA-N
Compound name
2-ethyl-11,12-dimethoxy-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.1212 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12848 159.7
[M+Na]+ 279.11042 169.7
[M-H]- 255.11392 162.0
[M+NH4]+ 274.15502 176.8
[M+K]+ 295.08436 165.9
[M+H-H2O]+ 239.11846 151.0
[M+HCOO]- 301.11940 178.1
[M+CH3COO]- 315.13505 171.7
[M+Na-2H]- 277.09587 167.4
[M]+ 256.12065 164.9
[M]- 256.12175 164.9
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

No patent data available for this compound.