CID 1005097

3-amino-n-(4-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=C(C=C4)F
InChI
InChI=1S/C19H18FN3OS/c20-12-6-8-13(9-7-12)22-18(24)17-16(21)14-10-11-4-2-1-3-5-15(11)23-19(14)25-17/h6-10H,1-5,21H2,(H,22,24)
InChIKey
GNWMIGGWYVJKDX-UHFFFAOYSA-N
Compound name
6-amino-N-(4-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

0
References

7
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

No literature data available for this compound.

Patent stripe

patents stripe