CID 6482402

Chembl426820

Structural Information

Molecular Formula
C21H23ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CCCCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H23ClN2O3S/c1-24-13-18(20(27)23-12-14-6-8-15(22)9-7-14)19(26)17-11-16(28-21(17)24)5-3-2-4-10-25/h6-9,11,13,25H,2-5,10,12H2,1H3,(H,23,27)
InChIKey
UVEZOAMYLCACOE-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(5-hydroxypentyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 198.1
[M+Na]+ 441.10102 207.8
[M-H]- 417.10452 203.9
[M+NH4]+ 436.14562 211.1
[M+K]+ 457.07496 199.8
[M+H-H2O]+ 401.10906 191.1
[M+HCOO]- 463.11000 210.6
[M+CH3COO]- 477.12565 223.1
[M+Na-2H]- 439.08647 196.8
[M]+ 418.11125 207.3
[M]- 418.11235 207.3
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.