CID 118753469

Chembl3542346

Structural Information

Molecular Formula
C18H20FNO4S
SMILES
C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C(=O)O)/C3)SO
InChI
InChI=1S/C18H20FNO4S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(25-24)12(10-20)9-16(21)22/h1-4,9,11,15,17,24H,5-8,10H2,(H,21,22)/b12-9-
InChIKey
GRUGUUKMIXOMMR-XFXZXTDPSA-N
Compound name
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1097 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.116976 174.7
[M+Na]+ 388.098918 179.5
[M-H]- 364.102424 178.4
[M+NH4]+ 383.143523 179.7
[M+K]+ 404.072858 173.4
[M+H-H2O]+ 348.106960 166.3
[M+HCOO]- 410.107901 182.5
[M+CH3COO]- 424.123551 211.3
[M+Na-2H]- 386.084366 170.3
[M]+ 365.10915142 173.5
[M]- 365.11024858 173.5
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

No patent data available for this compound.