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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10643 173.7
[M+Na]+ 370.08837 182.1
[M-H]- 346.09187 181.6
[M+NH4]+ 365.13297 183.9
[M+K]+ 386.06231 176.3
[M+H-H2O]+ 330.09641 166.0
[M+HCOO]- 392.09735 185.3
[M+CH3COO]- 406.11300 183.4
[M+Na-2H]- 368.07382 170.2
[M]+ 347.09860 175.2
[M]- 347.09970 175.2
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.