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]+ 471.088816 205.1
[M+Na]+ 493.070758 207.6
[M-H]- 469.074264 213.3
[M+NH4]+ 488.115363 213.3
[M+K]+ 509.044698 197.6
[M+H-H2O]+ 453.078800 200.9
[M+HCOO]- 515.079741 216.3
[M+CH3COO]- 529.095391 228.4
[M+Na-2H]- 491.056206 206.9
[M]+ 470.08099142 204.8
[M]- 470.08208858 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.