CID 6482391

Chembl195865

Structural Information

Molecular Formula
C20H17ClN2O4S
SMILES
C1=CC(=CC=C1CNC(=O)C2=CN(C3=C(C2=O)C=C(S3)C#CCO)CCO)Cl
InChI
InChI=1S/C20H17ClN2O4S/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,7-9,11H2,(H,22,27)
InChIKey
BNXIDEJNZJEGHM-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

416.05975 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06703 204.2
[M+Na]+ 439.04897 216.6
[M-H]- 415.05247 206.7
[M+NH4]+ 434.09357 214.9
[M+K]+ 455.02291 206.7
[M+H-H2O]+ 399.05701 191.8
[M+HCOO]- 461.05795 210.7
[M+CH3COO]- 475.07360 221.6
[M+Na-2H]- 437.03442 201.5
[M]+ 416.05920 205.3
[M]- 416.06030 205.3
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

patents stripe