CID 19919505

R-95913

Structural Information

Molecular Formula
C18H18FNO2S
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC4=C(C3)C=C(S4)O
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/h1-4,9,11,17,21H,5-8,10H2
InChIKey
MPLQNQUWLWGOET-UHFFFAOYSA-N
Compound name
1-cyclopropyl-2-(2-fluorophenyl)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

331.10422 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11150 167.0
[M+Na]+ 354.09344 174.9
[M-H]- 330.09694 173.7
[M+NH4]+ 349.13804 177.3
[M+K]+ 370.06738 169.0
[M+H-H2O]+ 314.10148 159.5
[M+HCOO]- 376.10242 178.4
[M+CH3COO]- 390.11807 176.7
[M+Na-2H]- 352.07889 164.9
[M]+ 331.10367 167.8
[M]- 331.10477 167.8
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

patents stripe