CID 1023420

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

Structural Information

Molecular Formula
C21H23N3OS
SMILES
CC1=C(C(=CC=C1)NC(=O)C2=C(C3=C(S2)N=C4CCCCCC4=C3)N)C
InChI
InChI=1S/C21H23N3OS/c1-12-7-6-10-16(13(12)2)23-20(25)19-18(22)15-11-14-8-4-3-5-9-17(14)24-21(15)26-19/h6-7,10-11H,3-5,8-9,22H2,1-2H3,(H,23,25)
InChIKey
AIRXSPPQOYAOJD-UHFFFAOYSA-N
Compound name
6-amino-N-(2,3-dimethylphenyl)-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

1
References

0
Patents

365.1562 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.163476 189.7
[M+Na]+ 388.145418 196.6
[M-H]- 364.148924 198.0
[M+NH4]+ 383.190023 204.2
[M+K]+ 404.119358 194.9
[M+H-H2O]+ 348.153460 183.0
[M+HCOO]- 410.154401 204.7
[M+CH3COO]- 424.170051 199.1
[M+Na-2H]- 386.130866 189.4
[M]+ 365.15565142 188.0
[M]- 365.15674858 188.0
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.