CID 6482394

N-(4-chlorobenzyl)-2-(3-hydroxypropyl)-7-methyl-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamide

Structural Information

Molecular Formula
C19H19ClN2O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CCCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN2O3S/c1-22-11-16(18(25)21-10-12-4-6-13(20)7-5-12)17(24)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,25)
InChIKey
ADFGJCKLRVQNKX-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

390.0805 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08778 189.4
[M+Na]+ 413.06972 200.0
[M-H]- 389.07322 195.6
[M+NH4]+ 408.11432 203.6
[M+K]+ 429.04366 192.5
[M+H-H2O]+ 373.07776 182.8
[M+HCOO]- 435.07870 202.6
[M+CH3COO]- 449.09435 217.3
[M+Na-2H]- 411.05517 189.1
[M]+ 390.07995 198.0
[M]- 390.08105 198.0
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