CID 612420

3-amino-n-(2,3-dimethylphenyl)-6,7-dihydro-5h-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide

Structural Information

Molecular Formula
C19H19N3OS
SMILES
CC1=C(C(=CC=C1)NC(=O)C2=C(C3=C(S2)N=C4CCCC4=C3)N)C
InChI
InChI=1S/C19H19N3OS/c1-10-5-3-7-14(11(10)2)21-18(23)17-16(20)13-9-12-6-4-8-15(12)22-19(13)24-17/h3,5,7,9H,4,6,8,20H2,1-2H3,(H,21,23)
InChIKey
FGFIVSXFFWDIPQ-UHFFFAOYSA-N
Compound name
6-amino-N-(2,3-dimethylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

337.12488 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13216 178.3
[M+Na]+ 360.11410 188.6
[M-H]- 336.11760 186.7
[M+NH4]+ 355.15870 197.0
[M+K]+ 376.08804 182.5
[M+H-H2O]+ 320.12214 172.2
[M+HCOO]- 382.12308 196.9
[M+CH3COO]- 396.13873 190.2
[M+Na-2H]- 358.09955 178.0
[M]+ 337.12433 181.8
[M]- 337.12543 181.8
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