CID 503580

N-(4-chlorobenzyl)-7-methyl-2-(4-morpholinylmethyl)-4-oxo-4,7-dihydrothieno(2,3-b)pyridine-5-carboxamide

Structural Information

Molecular Formula
C21H22ClN3O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN3O3S/c1-24-13-18(20(27)23-11-14-2-4-15(22)5-3-14)19(26)17-10-16(29-21(17)24)12-25-6-8-28-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,27)
InChIKey
WRWZKICFIPWGNY-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-methyl-2-(morpholin-4-ylmethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

431.10703 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.11431 200.8
[M+Na]+ 454.09625 209.6
[M-H]- 430.09975 209.7
[M+NH4]+ 449.14085 210.6
[M+K]+ 470.07019 203.6
[M+H-H2O]+ 414.10429 192.1
[M+HCOO]- 476.10523 209.9
[M+CH3COO]- 490.12088 209.9
[M+Na-2H]- 452.08170 199.7
[M]+ 431.10648 206.2
[M]- 431.10758 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe