CID 2060657

623936-17-4

Structural Information

Molecular Formula
C24H20FN3O3S2
SMILES
CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C24H20FN3O3S2/c1-15-9-10-16(12-19(15)25)22-17(14-28(26-22)18-6-3-2-4-7-18)13-20-23(31)27(24(32)33-20)11-5-8-21(29)30/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,29,30)/b20-13-
InChIKey
XXUURAUUYKPZNZ-MOSHPQCFSA-N
Compound name
4-[(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.09302 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.10030 215.2
[M+Na]+ 504.08224 226.3
[M+NH4]+ 499.12684 219.7
[M+K]+ 520.05618 219.1
[M-H]- 480.08574 218.0
[M+Na-2H]- 502.06769 219.2
[M]+ 481.09247 218.2
[M]- 481.09357 218.2
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.