CID 6296083

624724-62-5

Structural Information

Molecular Formula
C26H24ClN3O4S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)C4=CC=CC=C4)Cl
InChI
InChI=1S/C26H24ClN3O4S2/c1-34-21-12-11-17(14-20(21)27)24-18(16-30(28-24)19-8-4-2-5-9-19)15-22-25(33)29(26(35)36-22)13-7-3-6-10-23(31)32/h2,4-5,8-9,11-12,14-16H,3,6-7,10,13H2,1H3,(H,31,32)/b22-15-
InChIKey
KQZKDSPYOGYHOG-JCMHNJIXSA-N
Compound name
6-[(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.08966 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.09694 227.8
[M+Na]+ 564.07888 239.9
[M+NH4]+ 559.12348 232.5
[M+K]+ 580.05282 231.9
[M-H]- 540.08238 231.7
[M+Na-2H]- 562.06433 232.0
[M]+ 541.08911 231.6
[M]- 541.09021 231.6
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.