CID 10405534

204204-73-9

Structural Information

Molecular Formula
C18H20FNO3S
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C(=O)O)/C3)S
InChI
InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-
InChIKey
ZWUQVNSJSJHFPS-XFXZXTDPSA-N
Compound name
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

75
Patents

349.1148 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12208 172.7
[M+Na]+ 372.10402 178.2
[M-H]- 348.10752 177.8
[M+NH4]+ 367.14862 179.2
[M+K]+ 388.07796 172.5
[M+H-H2O]+ 332.11206 164.0
[M+HCOO]- 394.11300 181.7
[M+CH3COO]- 408.12865 211.4
[M+Na-2H]- 370.08947 168.3
[M]+ 349.11425 171.7
[M]- 349.11535 171.7
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.