CID 1230505

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

Structural Information

Molecular Formula
C23H21N3OS
SMILES
C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)NC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C23H21N3OS/c24-20-18-13-16-8-2-1-3-9-19(16)26-23(18)28-21(20)22(27)25-17-11-10-14-6-4-5-7-15(14)12-17/h4-7,10-13H,1-3,8-9,24H2,(H,25,27)
InChIKey
KSOLAGYMXZLXFZ-UHFFFAOYSA-N
Compound name
6-amino-N-naphthalen-2-yl-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

3
Patents

387.14053 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14781 192.7
[M+Na]+ 410.12975 199.7
[M-H]- 386.13325 201.5
[M+NH4]+ 405.17435 206.8
[M+K]+ 426.10369 196.8
[M+H-H2O]+ 370.13779 186.3
[M+HCOO]- 432.13873 207.1
[M+CH3COO]- 446.15438 201.7
[M+Na-2H]- 408.11520 195.3
[M]+ 387.13998 190.4
[M]- 387.14108 190.4
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

patents stripe