CID 118753511

Chembl3542415

Structural Information

Molecular Formula

C₁₈H₁₈FNO₃S

SMILES

C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC4C(=CC(=O)S4=O)C3

InChI

InChI=1S/C18H18FNO3S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)24(15)23/h1-4,9,11,15,17H,5-8,10H2

InChIKey

BGWGSGYBPUVHJJ-UHFFFAOYSA-N

Compound name

5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-1-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.09915 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	348.106426	173.7
[M+Na]+	370.088368	182.1
[M-H]-	346.091874	181.6
[M+NH4]+	365.132973	183.9
[M+K]+	386.062308	176.3
[M+H-H2O]+	330.096410	166.0
[M+HCOO]-	392.097351	185.3
[M+CH3COO]-	406.113001	183.4
[M+Na-2H]-	368.073816	170.2
[M]+	347.09860142	175.2
[M]-	347.09969858	175.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.