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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	380.006296	171.3
[M+Na]+	401.988238	180.7
[M-H]-	377.991744	179.3
[M+NH4]+	397.032843	188.0
[M+K]+	417.962178	168.0
[M+H-H2O]+	361.996280	170.0
[M+HCOO]-	423.997221	184.8
[M+CH3COO]-	438.012871	183.2
[M+Na-2H]-	399.973686	172.9
[M]+	378.99847142	188.2
[M]-	378.99956858	188.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.