CID 1033230

2-(2-furoylamino)-n-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C20H19N3O3S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CO3)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C20H19N3O3S/c24-18(15-7-4-10-26-15)23-20-17(14-6-1-2-8-16(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,7,9-11H,1-2,6,8,12H2,(H,22,25)(H,23,24)
InChIKey
UHXZXBLFBFMHIY-UHFFFAOYSA-N
Compound name
N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

381.11472 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.121996 187.2
[M+Na]+ 404.103938 193.3
[M-H]- 380.107444 197.8
[M+NH4]+ 399.148543 200.5
[M+K]+ 420.077878 189.8
[M+H-H2O]+ 364.111980 179.8
[M+HCOO]- 426.112921 205.2
[M+CH3COO]- 440.128571 197.4
[M+Na-2H]- 402.089386 187.7
[M]+ 381.11417142 189.8
[M]- 381.11526858 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.