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

259
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

literature stripe

Patent stripe

patents stripe