CID 2060680

624724-15-8

Structural Information

Molecular Formula
C24H21N3O5S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4)OC
InChI
InChI=1S/C24H21N3O5S2/c1-31-18-9-8-15(12-19(18)32-2)22-16(14-27(25-22)17-6-4-3-5-7-17)13-20-23(30)26(24(33)34-20)11-10-21(28)29/h3-9,12-14H,10-11H2,1-2H3,(H,28,29)/b20-13-
InChIKey
CJLVTRGTQDAGEV-MOSHPQCFSA-N
Compound name
3-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.09225 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.09953 216.7
[M+Na]+ 518.08147 227.9
[M+NH4]+ 513.12607 220.9
[M+K]+ 534.05541 221.8
[M-H]- 494.08497 220.2
[M+Na-2H]- 516.06692 221.0
[M]+ 495.09170 219.9
[M]- 495.09280 219.9
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.