CID 5205

Setiptiline

Structural Information

Molecular Formula
C19H19N
SMILES
CN1CCC2=C(C1)C3=CC=CC=C3CC4=CC=CC=C24
InChI
InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
InChIKey
GVPIXRLYKVFFMK-UHFFFAOYSA-N
Compound name
4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

3499
Patents

261.15176 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.159036 159.7
[M+Na]+ 284.140978 167.1
[M-H]- 260.144484 165.5
[M+NH4]+ 279.185583 177.4
[M+K]+ 300.114918 164.2
[M+H-H2O]+ 244.149020 153.5
[M+HCOO]- 306.149961 175.9
[M+CH3COO]- 320.165611 170.7
[M+Na-2H]- 282.126426 167.1
[M]+ 261.15121142 155.2
[M]- 261.15230858 155.2
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