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 205.0
[M+Na]+ 476.05092 215.7
[M-H]- 452.05442 212.9
[M+NH4]+ 471.09552 214.2
[M+K]+ 492.02486 206.8
[M+H-H2O]+ 436.05896 197.2
[M+HCOO]- 498.05990 212.5
[M+CH3COO]- 512.07555 213.5
[M+Na-2H]- 474.03637 196.0
[M]+ 453.06115 207.1
[M]- 453.06225 207.1
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.