CID 1333149

(3-amino-6,7,8,9-tetrahydro-5h-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)(4-bromophenyl)methanone

Structural Information

Molecular Formula
C19H17BrN2OS
SMILES
C1CCC2=CC3=C(N=C2CC1)SC(=C3N)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C19H17BrN2OS/c20-13-8-6-11(7-9-13)17(23)18-16(21)14-10-12-4-2-1-3-5-15(12)22-19(14)24-18/h6-10H,1-5,21H2
InChIKey
GRRTUCRNYVKIEB-UHFFFAOYSA-N
Compound name
(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.0245 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03178 171.2
[M+Na]+ 423.01372 174.2
[M+NH4]+ 418.05832 176.3
[M+K]+ 438.98766 173.7
[M-H]- 399.01722 174.3
[M+Na-2H]- 420.99917 174.8
[M]+ 400.02395 171.9
[M]- 400.02505 171.9
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

No patent data available for this compound.