CID 6482399

Chembl194259

Structural Information

Molecular Formula
C17H15ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN2O3S/c1-20-8-14(15(22)13-6-12(9-21)24-17(13)20)16(23)19-7-10-2-4-11(18)5-3-10/h2-6,8,21H,7,9H2,1H3,(H,19,23)
InChIKey
ILJUQIULFPJEAZ-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

362.0492 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05648 180.6
[M+Na]+ 385.03842 192.2
[M-H]- 361.04192 187.2
[M+NH4]+ 380.08302 196.0
[M+K]+ 401.01236 185.0
[M+H-H2O]+ 345.04646 174.4
[M+HCOO]- 407.04740 194.5
[M+CH3COO]- 421.06305 211.5
[M+Na-2H]- 383.02387 181.2
[M]+ 362.04865 188.5
[M]- 362.04975 188.5
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