CID 474623

8-ethyl-1-methyl-thienyl[3',4':6,5]dipyrido[2,3-b:3',2'-f]azepine

Structural Information

Molecular Formula
C17H15N3S
SMILES
CCN1C2=C(C=CC=N2)C3=CSC(=C3C4=C1N=CC=C4)C
InChI
InChI=1S/C17H15N3S/c1-3-20-16-12(6-4-8-18-16)14-10-21-11(2)15(14)13-7-5-9-19-17(13)20/h4-10H,3H2,1-2H3
InChIKey
ZMDKDLVGLCNNQT-UHFFFAOYSA-N
Compound name
13-ethyl-3-methyl-4-thia-11,13,15-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

293.09866 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10594 168.7
[M+Na]+ 316.08788 180.2
[M-H]- 292.09138 173.5
[M+NH4]+ 311.13248 185.6
[M+K]+ 332.06182 177.0
[M+H-H2O]+ 276.09592 161.6
[M+HCOO]- 338.09686 182.0
[M+CH3COO]- 352.11251 180.1
[M+Na-2H]- 314.07333 172.4
[M]+ 293.09811 170.9
[M]- 293.09921 170.9
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.