CID 6482390

Chembl372547

Structural Information

Molecular Formula
C21H19ClN2O3S
SMILES
CC(C)N1C=C(C(=O)C2=C1SC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H19ClN2O3S/c1-13(2)24-12-18(20(27)23-11-14-5-7-15(22)8-6-14)19(26)17-10-16(4-3-9-25)28-21(17)24/h5-8,10,12-13,25H,9,11H2,1-2H3,(H,23,27)
InChIKey
FSUGKFSNWLHIRH-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-4-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
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 206.2
[M+Na]+ 437.06972 218.6
[M-H]- 413.07322 209.9
[M+NH4]+ 432.11432 217.7
[M+K]+ 453.04366 208.9
[M+H-H2O]+ 397.07776 193.6
[M+HCOO]- 459.07870 212.6
[M+CH3COO]- 473.09435 225.0
[M+Na-2H]- 435.05517 202.2
[M]+ 414.07995 207.5
[M]- 414.08105 207.5
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