CID 11416277

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

Structural Information

Molecular Formula
C18H18FNO2S
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC4C(=CC(=O)S4)C3
InChI
InChI=1S/C18H18FNO2S/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)23-15/h1-4,9,11,15,17H,5-8,10H2
InChIKey
MJAMUSZUMAHFLH-UHFFFAOYSA-N
Compound name
5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

248
Patents

331.10422 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11150 169.9
[M+Na]+ 354.09344 177.5
[M-H]- 330.09694 177.5
[M+NH4]+ 349.13804 180.6
[M+K]+ 370.06738 172.0
[M+H-H2O]+ 314.10148 162.0
[M+HCOO]- 376.10242 181.4
[M+CH3COO]- 390.11807 179.6
[M+Na-2H]- 352.07889 166.9
[M]+ 331.10367 170.3
[M]- 331.10477 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.