CID 474620

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

Structural Information

Molecular Formula
C16H13N3S
SMILES
CCN1C2=C(C=CC=N2)C3=CSC=C3C4=C1N=CC=C4
InChI
InChI=1S/C16H13N3S/c1-2-19-15-11(5-3-7-17-15)13-9-20-10-14(13)12-6-4-8-18-16(12)19/h3-10H,2H2,1H3
InChIKey
RZHVWTASBFQNJV-UHFFFAOYSA-N
Compound name
13-ethyl-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

279.083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09028 163.8
[M+Na]+ 302.07222 174.9
[M-H]- 278.07572 168.4
[M+NH4]+ 297.11682 181.0
[M+K]+ 318.04616 171.9
[M+H-H2O]+ 262.08026 156.7
[M+HCOO]- 324.08120 177.5
[M+CH3COO]- 338.09685 175.3
[M+Na-2H]- 300.05767 168.7
[M]+ 279.08245 165.4
[M]- 279.08355 165.4
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

patents stripe