CID 1023422

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

Structural Information

Molecular Formula
C19H18FN3OS
SMILES
C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)NC4=CC=CC=C4F
InChI
InChI=1S/C19H18FN3OS/c20-13-7-4-5-9-15(13)22-18(24)17-16(21)12-10-11-6-2-1-3-8-14(11)23-19(12)25-17/h4-5,7,9-10H,1-3,6,8,21H2,(H,22,24)
InChIKey
CQHANDOPDQLVOA-UHFFFAOYSA-N
Compound name
6-amino-N-(2-fluorophenyl)-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

9
Patents

355.11545 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12273 181.3
[M+Na]+ 378.10467 188.4
[M-H]- 354.10817 188.4
[M+NH4]+ 373.14927 195.9
[M+K]+ 394.07861 186.5
[M+H-H2O]+ 338.11271 173.9
[M+HCOO]- 400.11365 196.1
[M+CH3COO]- 414.12930 190.9
[M+Na-2H]- 376.09012 182.3
[M]+ 355.11490 177.8
[M]- 355.11600 177.8
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