CID 6482397

Chembl195908

Structural Information

Molecular Formula
C20H21ClN2O4S
SMILES
C1=CC(=CC=C1CNC(=O)C2=CN(C3=C(C2=O)C=C(S3)CCCO)CCO)Cl
InChI
InChI=1S/C20H21ClN2O4S/c21-14-5-3-13(4-6-14)11-22-19(27)17-12-23(7-9-25)20-16(18(17)26)10-15(28-20)2-1-8-24/h3-6,10,12,24-25H,1-2,7-9,11H2,(H,22,27)
InChIKey
ILSLXJXFTGBRED-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-(3-hydroxypropyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

420.09106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09834 195.5
[M+Na]+ 443.08028 204.9
[M-H]- 419.08378 200.2
[M+NH4]+ 438.12488 207.7
[M+K]+ 459.05422 197.1
[M+H-H2O]+ 403.08832 189.0
[M+HCOO]- 465.08926 207.1
[M+CH3COO]- 479.10491 220.2
[M+Na-2H]- 441.06573 194.8
[M]+ 420.09051 204.1
[M]- 420.09161 204.1
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