CID 6483693

Chembl196541

Structural Information

Molecular Formula
C20H17ClN2O3S
SMILES
CCN1C=C(C(=O)C2=C1SC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17ClN2O3S/c1-2-23-12-17(19(26)22-11-13-5-7-14(21)8-6-13)18(25)16-10-15(4-3-9-24)27-20(16)23/h5-8,10,12,24H,2,9,11H2,1H3,(H,22,26)
InChIKey
TTXWTLQWWOYSEL-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-ethyl-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

14
Patents

400.06485 Da
Monoisotopic Mass

3.8
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

patents stripe