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

34
Patents

331.10422 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.111496 167.0
[M+Na]+ 354.093438 174.9
[M-H]- 330.096944 173.7
[M+NH4]+ 349.138043 177.3
[M+K]+ 370.067378 169.0
[M+H-H2O]+ 314.101480 159.5
[M+HCOO]- 376.102421 178.4
[M+CH3COO]- 390.118071 176.7
[M+Na-2H]- 352.078886 164.9
[M]+ 331.10367142 167.8
[M]- 331.10476858 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