CID 5940273

623936-14-1

Structural Information

Molecular Formula
C22H16FN3O3S2
SMILES
CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C22H16FN3O3S2/c1-13-7-8-14(9-17(13)23)20-15(11-26(24-20)16-5-3-2-4-6-16)10-18-21(29)25(12-19(27)28)22(30)31-18/h2-11H,12H2,1H3,(H,27,28)/b18-10-
InChIKey
KWPBTAXWJGGWKL-ZDLGFXPLSA-N
Compound name
2-[(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.06898 207.2
[M+Na]+ 476.05092 218.8
[M+NH4]+ 471.09552 212.1
[M+K]+ 492.02486 212.0
[M-H]- 452.05442 210.1
[M+Na-2H]- 474.03637 211.6
[M]+ 453.06115 210.3
[M]- 453.06225 210.3
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.