CID 6482396

Chembl197562

Structural Information

Molecular Formula
C21H23ClN2O3S
SMILES
CC(C)N1C=C(C(=O)C2=C1SC(=C2)CCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H23ClN2O3S/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,3-4,9,11H2,1-2H3,(H,23,27)
InChIKey
IHMGMLCMCKUCRO-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-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

418.1118 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11908 197.9
[M+Na]+ 441.10102 207.2
[M-H]- 417.10452 203.9
[M+NH4]+ 436.14562 210.9
[M+K]+ 457.07496 199.9
[M+H-H2O]+ 401.10906 191.2
[M+HCOO]- 463.11000 209.4
[M+CH3COO]- 477.12565 224.0
[M+Na-2H]- 439.08647 195.7
[M]+ 418.11125 206.7
[M]- 418.11235 206.7
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