CID 1022456

3-amino-n-(3,4-dichlorophenyl)-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C19H17Cl2N3OS
SMILES
C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)NC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H17Cl2N3OS/c20-13-7-6-11(9-14(13)21)23-18(25)17-16(22)12-8-10-4-2-1-3-5-15(10)24-19(12)26-17/h6-9H,1-5,22H2,(H,23,25)
InChIKey
CXKSXRAVFZKWKV-UHFFFAOYSA-N
Compound name
6-amino-N-(3,4-dichlorophenyl)-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

405.04694 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05422 193.1
[M+Na]+ 428.03616 203.3
[M-H]- 404.03966 200.6
[M+NH4]+ 423.08076 207.7
[M+K]+ 444.01010 200.2
[M+H-H2O]+ 388.04420 186.8
[M+HCOO]- 450.04514 200.1
[M+CH3COO]- 464.06079 202.5
[M+Na-2H]- 426.02161 193.0
[M]+ 405.04639 194.2
[M]- 405.04749 194.2
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.