CID 1297726

2-[(4-chloro-3-nitrobenzoyl)amino]-n-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

Molecular Formula
C22H19ClN4O4S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C22H19ClN4O4S/c23-16-8-7-14(10-17(16)27(30)31)20(28)26-22-19(15-5-1-2-6-18(15)32-22)21(29)25-12-13-4-3-9-24-11-13/h3-4,7-11H,1-2,5-6,12H2,(H,25,29)(H,26,28)
InChIKey
LRNVLZWMFLJTJX-UHFFFAOYSA-N
Compound name
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.08154 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.08882 201.1
[M+Na]+ 493.07076 212.9
[M+NH4]+ 488.11536 207.8
[M+K]+ 509.04470 208.4
[M-H]- 469.07426 208.0
[M+Na-2H]- 491.05621 208.0
[M]+ 470.08099 205.1
[M]- 470.08209 205.1
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.