CID 6482403

Chembl194695

Structural Information

Molecular Formula
C20H17ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)C#CCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17ClN2O3S/c1-23-12-17(19(26)22-11-13-5-7-14(21)8-6-13)18(25)16-10-15(27-20(16)23)4-2-3-9-24/h5-8,10,12,24H,3,9,11H2,1H3,(H,22,26)
InChIKey
OCBHCHDBAXZLPO-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(4-hydroxybut-1-ynyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.06485 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.07213 201.9
[M+Na]+ 423.05407 215.1
[M-H]- 399.05757 205.6
[M+NH4]+ 418.09867 214.0
[M+K]+ 439.02801 205.0
[M+H-H2O]+ 383.06211 189.3
[M+HCOO]- 445.06305 209.5
[M+CH3COO]- 459.07870 210.0
[M+Na-2H]- 421.03952 199.2
[M]+ 400.06430 203.3
[M]- 400.06540 203.3
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

No patent data available for this compound.