CID 6482401

Chembl365782

Structural Information

Molecular Formula
C20H21ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CCCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H21ClN2O3S/c1-23-12-17(19(26)22-11-13-5-7-14(21)8-6-13)18(25)16-10-15(27-20(16)23)4-2-3-9-24/h5-8,10,12,24H,2-4,9,11H2,1H3,(H,22,26)
InChIKey
NVLJYDOSPKEEOK-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(4-hydroxybutyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.09613 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10341 193.8
[M+Na]+ 427.08535 203.9
[M-H]- 403.08885 199.8
[M+NH4]+ 422.12995 207.4
[M+K]+ 443.05929 196.2
[M+H-H2O]+ 387.09339 187.0
[M+HCOO]- 449.09433 206.6
[M+CH3COO]- 463.10998 220.2
[M+Na-2H]- 425.07080 193.0
[M]+ 404.09558 202.7
[M]- 404.09668 202.7
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

No patent data available for this compound.