CID 474624

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

Structural Information

Molecular Formula
C18H17N3S
SMILES
CCN1C2=C(C=CC=N2)C3=C(SC(=C3C4=C1N=CC=C4)C)C
InChI
InChI=1S/C18H17N3S/c1-4-21-17-13(7-5-9-19-17)15-11(2)22-12(3)16(15)14-8-6-10-20-18(14)21/h5-10H,4H2,1-3H3
InChIKey
NKYVMAUEGOGUKO-UHFFFAOYSA-N
Compound name
13-ethyl-3,5-dimethyl-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

307.11432 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12160 173.6
[M+Na]+ 330.10354 185.3
[M-H]- 306.10704 178.5
[M+NH4]+ 325.14814 190.2
[M+K]+ 346.07748 182.1
[M+H-H2O]+ 290.11158 166.4
[M+HCOO]- 352.11252 186.4
[M+CH3COO]- 366.12817 184.7
[M+Na-2H]- 328.08899 176.1
[M]+ 307.11377 176.4
[M]- 307.11487 176.4
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