CID 2908997

3-amino-n,n-diethyl-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C17H23N3OS
SMILES
CCN(CC)C(=O)C1=C(C2=C(S1)N=C3CCCCCC3=C2)N
InChI
InChI=1S/C17H23N3OS/c1-3-20(4-2)17(21)15-14(18)12-10-11-8-6-5-7-9-13(11)19-16(12)22-15/h10H,3-9,18H2,1-2H3
InChIKey
NPVNXQVPHMFFMZ-UHFFFAOYSA-N
Compound name
6-amino-N,N-diethyl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

317.1562 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.163476 174.7
[M+Na]+ 340.145418 180.1
[M-H]- 316.148924 180.8
[M+NH4]+ 335.190023 191.4
[M+K]+ 356.119358 180.6
[M+H-H2O]+ 300.153460 168.1
[M+HCOO]- 362.154401 189.9
[M+CH3COO]- 376.170051 184.8
[M+Na-2H]- 338.130866 174.8
[M]+ 317.15565142 174.2
[M]- 317.15674858 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.