CID 6482404

Chembl194706

Structural Information

Molecular Formula
C21H19ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)C#CCCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H19ClN2O3S/c1-24-13-18(20(27)23-12-14-6-8-15(22)9-7-14)19(26)17-11-16(28-21(17)24)5-3-2-4-10-25/h6-9,11,13,25H,2,4,10,12H2,1H3,(H,23,27)
InChIKey
STYYWMBJOLNBNF-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(5-hydroxypent-1-ynyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.0805 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08778 205.6
[M+Na]+ 437.06972 218.4
[M-H]- 413.07322 209.2
[M+NH4]+ 432.11432 217.1
[M+K]+ 453.04366 208.1
[M+H-H2O]+ 397.07776 192.8
[M+HCOO]- 459.07870 212.9
[M+CH3COO]- 473.09435 224.2
[M+Na-2H]- 435.05517 202.5
[M]+ 414.07995 207.3
[M]- 414.08105 207.3
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

No patent data available for this compound.