CID 6482400

Chembl194635

Structural Information

Molecular Formula
C18H17ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H17ClN2O3S/c1-21-10-15(16(23)14-8-13(6-7-22)25-18(14)21)17(24)20-9-11-2-4-12(19)5-3-11/h2-5,8,10,22H,6-7,9H2,1H3,(H,20,24)
InChIKey
JTEHSDMIAHYEAZ-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.06485 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07213 185.0
[M+Na]+ 399.05407 196.1
[M-H]- 375.05757 191.4
[M+NH4]+ 394.09867 199.8
[M+K]+ 415.02801 188.7
[M+H-H2O]+ 359.06211 178.6
[M+HCOO]- 421.06305 198.5
[M+CH3COO]- 435.07870 214.4
[M+Na-2H]- 397.03952 185.2
[M]+ 376.06430 193.3
[M]- 376.06540 193.3
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.