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]+ 382.12200 187.2
[M+Na]+ 404.10394 193.3
[M-H]- 380.10744 197.8
[M+NH4]+ 399.14854 200.5
[M+K]+ 420.07788 189.8
[M+H-H2O]+ 364.11198 179.8
[M+HCOO]- 426.11292 205.2
[M+CH3COO]- 440.12857 197.4
[M+Na-2H]- 402.08939 187.7
[M]+ 381.11417 189.8
[M]- 381.11527 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.