CID 1286537

Claficapavir

Structural Information

Molecular Formula
C17H12ClNO4S2
SMILES
C1=CC(=CC=C1C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)Cl
InChI
InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-
InChIKey
YZLFZFALAZYTCI-ZROIWOOFSA-N
Compound name
3-[(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

12
Patents

392.98962 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.99690 189.7
[M+Na]+ 415.97884 200.8
[M+NH4]+ 411.02344 196.2
[M+K]+ 431.95278 194.4
[M-H]- 391.98234 193.6
[M+Na-2H]- 413.96429 192.4
[M]+ 392.98907 193.4
[M]- 392.99017 193.4
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