CID 6482393

Chembl195452

Structural Information

Molecular Formula
C18H17ClN2O3S
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(S3)CCCO)Cl
InChI
InChI=1S/C18H17ClN2O3S/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,1-2,7,9H2,(H,20,24)(H,21,23)
InChIKey
OYXDVYYRIPWWRX-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

376.06485 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07213 183.9
[M+Na]+ 399.05407 193.8
[M-H]- 375.05757 188.6
[M+NH4]+ 394.09867 197.8
[M+K]+ 415.02801 185.6
[M+H-H2O]+ 359.06211 177.7
[M+HCOO]- 421.06305 196.1
[M+CH3COO]- 435.07870 194.1
[M+Na-2H]- 397.03952 184.6
[M]+ 376.06430 190.1
[M]- 376.06540 190.1
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