CID 6482395

Chembl196632

Structural Information

Molecular Formula
C20H21ClN2O3S
SMILES
CCN1C=C(C(=O)C2=C1SC(=C2)CCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H21ClN2O3S/c1-2-23-12-17(19(26)22-11-13-5-7-14(21)8-6-13)18(25)16-10-15(4-3-9-24)27-20(16)23/h5-8,10,12,24H,2-4,9,11H2,1H3,(H,22,26)
InChIKey
QBHWHLGYQSLBJT-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-hydroxypropyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

404.09613 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10341 193.8
[M+Na]+ 427.08535 203.9
[M-H]- 403.08885 199.8
[M+NH4]+ 422.12995 207.4
[M+K]+ 443.05929 196.2
[M+H-H2O]+ 387.09339 187.0
[M+HCOO]- 449.09433 206.6
[M+CH3COO]- 463.10998 220.2
[M+Na-2H]- 425.07080 193.0
[M]+ 404.09558 202.7
[M]- 404.09668 202.7
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