CID 6479744

Chembl433758

Structural Information

Molecular Formula
C26H17F4NO5S2
SMILES
C1=CC(=C(C(=C1)F)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=C(C=CC=C4F)F)F
InChI
InChI=1S/C26H17F4NO5S2/c27-17-3-1-4-18(28)15(17)12-35-21-8-7-14(10-23-25(34)31(11-24(32)33)26(37)38-23)9-22(21)36-13-16-19(29)5-2-6-20(16)30/h1-10H,11-13H2,(H,32,33)/b23-10-
InChIKey
OXCSUQKVWAVBKD-RMORIDSASA-N
Compound name
2-[(5Z)-5-[[3,4-bis[(2,6-difluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.0484 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.05568 225.4
[M+Na]+ 586.03762 234.1
[M-H]- 562.04112 230.3
[M+NH4]+ 581.08222 230.1
[M+K]+ 602.01156 224.4
[M+H-H2O]+ 546.04566 213.4
[M+HCOO]- 608.04660 229.7
[M+CH3COO]- 622.06225 246.4
[M+Na-2H]- 584.02307 215.8
[M]+ 563.04785 226.9
[M]- 563.04895 226.9
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.