CID 6482388

Chembl197465

Structural Information

Molecular Formula
C18H13ClN2O3S
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(S3)C#CCO)Cl
InChI
InChI=1S/C18H13ClN2O3S/c19-12-5-3-11(4-6-12)9-20-17(24)15-10-21-18-14(16(15)23)8-13(25-18)2-1-7-22/h3-6,8,10,22H,7,9H2,(H,20,24)(H,21,23)
InChIKey
GKOYKNWKHOAZMQ-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

372.03354 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04082 194.7
[M+Na]+ 395.02276 207.7
[M-H]- 371.02626 197.3
[M+NH4]+ 390.06736 207.0
[M+K]+ 410.99670 197.2
[M+H-H2O]+ 355.03080 182.6
[M+HCOO]- 417.03174 201.7
[M+CH3COO]- 431.04739 202.8
[M+Na-2H]- 393.00821 193.2
[M]+ 372.03299 193.6
[M]- 372.03409 193.6
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