CID 6482389

Chembl196949

Structural Information

Molecular Formula
C19H15ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H15ClN2O3S/c1-22-11-16(18(25)21-10-12-4-6-13(20)7-5-12)17(24)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,8,10H2,1H3,(H,21,25)
InChIKey
AQZVARLWSXIONB-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(3-hydroxyprop-1-ynyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

386.0492 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.05648 198.1
[M+Na]+ 409.03842 211.8
[M-H]- 385.04192 202.1
[M+NH4]+ 404.08302 210.8
[M+K]+ 425.01236 201.9
[M+H-H2O]+ 369.04646 185.7
[M+HCOO]- 431.04740 206.1
[M+CH3COO]- 445.06305 206.7
[M+Na-2H]- 407.02387 195.9
[M]+ 386.04865 199.3
[M]- 386.04975 199.3
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