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]+ 366.11698 174.7
[M+Na]+ 388.09892 179.5
[M-H]- 364.10242 178.4
[M+NH4]+ 383.14352 179.7
[M+K]+ 404.07286 173.4
[M+H-H2O]+ 348.10696 166.3
[M+HCOO]- 410.10790 182.5
[M+CH3COO]- 424.12355 211.3
[M+Na-2H]- 386.08437 170.3
[M]+ 365.10915 173.5
[M]- 365.11025 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.