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 205.1
[M+Na]+ 493.07076 207.6
[M-H]- 469.07426 213.3
[M+NH4]+ 488.11536 213.3
[M+K]+ 509.04470 197.6
[M+H-H2O]+ 453.07880 200.9
[M+HCOO]- 515.07974 216.3
[M+CH3COO]- 529.09539 228.4
[M+Na-2H]- 491.05621 206.9
[M]+ 470.08099 204.8
[M]- 470.08209 204.8
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.