CID 3038974

(+-)-3,4,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indole-2(1h)-propanenitrile

Structural Information

Molecular Formula
C17H20N4
SMILES
C1CN2CC3=C(CC2CN1CCC#N)C4=CC=CC=C4N3
InChI
InChI=1S/C17H20N4/c18-6-3-7-20-8-9-21-12-17-15(10-13(21)11-20)14-4-1-2-5-16(14)19-17/h1-2,4-5,13,19H,3,7-12H2
InChIKey
UEJRJKHVAOOBIU-UHFFFAOYSA-N
Compound name
3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1688 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17608 164.4
[M+Na]+ 303.15802 174.2
[M-H]- 279.16152 162.9
[M+NH4]+ 298.20262 178.4
[M+K]+ 319.13196 163.4
[M+H-H2O]+ 263.16606 148.6
[M+HCOO]- 325.16700 173.7
[M+CH3COO]- 339.18265 172.1
[M+Na-2H]- 301.14347 168.0
[M]+ 280.16825 155.5
[M]- 280.16935 155.5
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.