CID 6478104

5-[(2,2-difluorobenzo[d]1,3-dioxolan-5-yl)methylene]-3-[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C17H10F2N2O5S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)NN2C(=O)/C(=C\C3=CC4=C(C=C3)OC(O4)(F)F)/SC2=S
InChI
InChI=1S/C17H10F2N2O5S3/c18-17(19)25-12-7-6-10(8-13(12)26-17)9-14-15(22)21(16(27)28-14)20-29(23,24)11-4-2-1-3-5-11/h1-9,20H/b14-9+
InChIKey
XNIYDQJURAETLU-NTEUORMPSA-N
Compound name
N-[(5E)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.972 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.97928 198.2
[M+Na]+ 478.96122 209.3
[M-H]- 454.96472 205.5
[M+NH4]+ 474.00582 210.1
[M+K]+ 494.93516 203.9
[M+H-H2O]+ 438.96926 194.0
[M+HCOO]- 500.97020 202.0
[M+CH3COO]- 514.98585 207.1
[M+Na-2H]- 476.94667 200.2
[M]+ 455.97145 200.4
[M]- 455.97255 200.4
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.