CID 2060737

623933-09-5

Structural Information

Molecular Formula
C21H16FN3O4S3
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)/C=C\4/C(=O)N(C(=S)S4)CCS(=O)(=O)O
InChI
InChI=1S/C21H16FN3O4S3/c22-16-8-6-14(7-9-16)19-15(13-25(23-19)17-4-2-1-3-5-17)12-18-20(26)24(21(30)31-18)10-11-32(27,28)29/h1-9,12-13H,10-11H2,(H,27,28,29)/b18-12-
InChIKey
BJYVQMXEGPXDGX-PDGQHHTCSA-N
Compound name
2-[(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.0287 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.03598 213.0
[M+Na]+ 512.01792 223.9
[M-H]- 488.02142 219.8
[M+NH4]+ 507.06252 220.7
[M+K]+ 527.99186 213.9
[M+H-H2O]+ 472.02596 206.7
[M+HCOO]- 534.02690 215.8
[M+CH3COO]- 548.04255 220.2
[M+Na-2H]- 510.00337 207.5
[M]+ 489.02815 214.6
[M]- 489.02925 214.6
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.