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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.