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]+ 366.16348 187.6
[M+Na]+ 388.14542 198.2
[M+NH4]+ 383.19002 195.5
[M+K]+ 404.11936 191.6
[M-H]- 364.14892 192.8
[M+Na-2H]- 386.13087 192.8
[M]+ 365.15565 191.0
[M]- 365.15675 191.0
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.