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 189.6
[M+Na]+ 420.08108 196.4
[M-H]- 396.08458 199.0
[M+NH4]+ 415.12568 204.2
[M+K]+ 436.05502 190.4
[M+H-H2O]+ 380.08912 183.1
[M+HCOO]- 442.09006 203.0
[M+CH3COO]- 456.10571 199.2
[M+Na-2H]- 418.06653 189.0
[M]+ 397.09131 191.8
[M]- 397.09241 191.8
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.