CID 1083193

N-(3-pyridinylmethyl)-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C20H19N3O2S2
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CS3)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C20H19N3O2S2/c24-18(16-8-4-10-26-16)23-20-17(14-6-1-2-7-15(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,8-11H,1-2,6-7,12H2,(H,22,25)(H,23,24)
InChIKey
REHVJBIUWIDQCU-UHFFFAOYSA-N
Compound name
N-(pyridin-3-ylmethyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.09186 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.09914 185.5
[M+Na]+ 420.08108 195.3
[M+NH4]+ 415.12568 193.7
[M+K]+ 436.05502 188.4
[M-H]- 396.08458 191.4
[M+Na-2H]- 418.06653 192.8
[M]+ 397.09131 189.3
[M]- 397.09241 189.3
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.