CID 1986800

[5-({3-[4-(allyloxy)-2-methylphenyl]-1-phenyl-1h-pyrazol-4-yl}methylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Structural Information

Molecular Formula
C25H21N3O4S2
SMILES
CC1=C(C=CC(=C1)OCC=C)C2=NN(C=C2/C=C/3\C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C25H21N3O4S2/c1-3-11-32-19-9-10-20(16(2)12-19)23-17(14-28(26-23)18-7-5-4-6-8-18)13-21-24(31)27(15-22(29)30)25(33)34-21/h3-10,12-14H,1,11,15H2,2H3,(H,29,30)/b21-13+
InChIKey
IVNXXOTTZGIDPO-FYJGNVAPSA-N
Compound name
2-[(5E)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-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

491.09735 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.10463 217.3
[M+Na]+ 514.08657 228.9
[M+NH4]+ 509.13117 221.7
[M+K]+ 530.06051 222.0
[M-H]- 490.09007 221.0
[M+Na-2H]- 512.07202 221.7
[M]+ 491.09680 220.7
[M]- 491.09790 220.7
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.