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 171.3
[M+Na]+ 401.98824 180.7
[M-H]- 377.99174 179.3
[M+NH4]+ 397.03284 188.0
[M+K]+ 417.96218 168.0
[M+H-H2O]+ 361.99628 170.0
[M+HCOO]- 423.99722 184.8
[M+CH3COO]- 438.01287 183.2
[M+Na-2H]- 399.97369 172.9
[M]+ 378.99847 188.2
[M]- 378.99957 188.2
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.