CID 6245708

624724-13-6

Structural Information

Molecular Formula
C25H23N3O5S2
SMILES
COC1=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)OC
InChI
InChI=1S/C25H23N3O5S2/c1-32-19-11-10-16(13-20(19)33-2)23-17(15-28(26-23)18-7-4-3-5-8-18)14-21-24(31)27(25(34)35-21)12-6-9-22(29)30/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,29,30)/b21-14-
InChIKey
ZRTCKQLFETYPHX-STZFKDTASA-N
Compound name
4-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-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

509.1079 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.11518 220.0
[M+Na]+ 532.09712 228.2
[M-H]- 508.10062 228.6
[M+NH4]+ 527.14172 226.5
[M+K]+ 548.07106 220.8
[M+H-H2O]+ 492.10516 212.5
[M+HCOO]- 554.10610 227.9
[M+CH3COO]- 568.12175 235.9
[M+Na-2H]- 530.08257 211.2
[M]+ 509.10735 226.3
[M]- 509.10845 226.3
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.