CID 978805

5-bromo-n-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide

Structural Information

Molecular Formula
C15H14BrN3O2S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC(=CN=C3)Br)C(=O)N
InChI
InChI=1S/C15H14BrN3O2S/c16-9-5-8(6-18-7-9)14(21)19-15-12(13(17)20)10-3-1-2-4-11(10)22-15/h5-7H,1-4H2,(H2,17,20)(H,19,21)
InChIKey
XEXWAUSNHORUEJ-UHFFFAOYSA-N
Compound name
5-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.99902 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.00630 167.3
[M+Na]+ 401.98824 167.7
[M+NH4]+ 397.03284 171.2
[M+K]+ 417.96218 168.7
[M-H]- 377.99174 169.1
[M+Na-2H]- 399.97369 169.3
[M]+ 378.99847 166.7
[M]- 378.99957 166.7
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.