CID 474621

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

Structural Information

Molecular Formula
C16H12ClN3S
SMILES
CCN1C2=C(C=CC=N2)C3=CSC=C3C4=C1N=C(C=C4)Cl
InChI
InChI=1S/C16H12ClN3S/c1-2-20-15-10(4-3-7-18-15)12-8-21-9-13(12)11-5-6-14(17)19-16(11)20/h3-9H,2H2,1H3
InChIKey
GJYGJAMDFYSWNT-UHFFFAOYSA-N
Compound name
10-chloro-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

313.04404 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05132 169.7
[M+Na]+ 336.03326 182.8
[M-H]- 312.03676 174.2
[M+NH4]+ 331.07786 186.7
[M+K]+ 352.00720 178.9
[M+H-H2O]+ 296.04130 162.3
[M+HCOO]- 358.04224 179.0
[M+CH3COO]- 372.05789 181.1
[M+Na-2H]- 334.01871 173.5
[M]+ 313.04349 173.3
[M]- 313.04459 173.3
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