CID 67202717

Vonafexor

Structural Information

Molecular Formula
C19H15Cl3N2O5S
SMILES
C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Cl)S(=O)(=O)C4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C19H15Cl3N2O5S/c20-12-2-1-3-13(21)18(12)30(27,28)24-8-6-23(7-9-24)14-4-5-15-11(17(14)22)10-16(29-15)19(25)26/h1-5,10H,6-9H2,(H,25,26)
InChIKey
XLGQSYUNOIJBNR-UHFFFAOYSA-N
Compound name
4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

986
Patents

487.9767 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.98398 202.9
[M+Na]+ 510.96592 213.3
[M-H]- 486.96942 210.1
[M+NH4]+ 506.01052 210.9
[M+K]+ 526.93986 208.4
[M+H-H2O]+ 470.97396 196.9
[M+HCOO]- 532.97490 199.1
[M+CH3COO]- 546.99055 211.1
[M+Na-2H]- 508.95137 201.5
[M]+ 487.97615 210.2
[M]- 487.97725 210.2
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

patents stripe