CID 6482405

Schembl6710712

Structural Information

Molecular Formula
C21H22ClN3O2S2
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CN3CCSCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN3O2S2/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
ZWIAIZZFWLQKDV-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-(thiomorpholin-4-ylmethyl)thieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

447.0842 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09148 200.1
[M+Na]+ 470.07342 209.1
[M-H]- 446.07692 207.9
[M+NH4]+ 465.11802 211.1
[M+K]+ 486.04736 200.7
[M+H-H2O]+ 430.08146 192.8
[M+HCOO]- 492.08240 204.9
[M+CH3COO]- 506.09805 208.6
[M+Na-2H]- 468.05887 198.1
[M]+ 447.08365 204.7
[M]- 447.08475 204.7
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.