CID 1332541

955972-94-8

Structural Information

Molecular Formula
C25H23N3O4S2
SMILES
CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C25H23N3O4S2/c1-16(2)15-32-20-10-8-17(9-11-20)23-18(13-28(26-23)19-6-4-3-5-7-19)12-21-24(31)27(14-22(29)30)25(33)34-21/h3-13,16H,14-15H2,1-2H3,(H,29,30)/b21-12-
InChIKey
SALDPLRWBABLIU-MTJSOVHGSA-N
Compound name
2-[(5Z)-5-[[3-[4-(2-methylpropoxy)phenyl]-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

6
References

0
Patents

493.113 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.12028 215.1
[M+Na]+ 516.10222 225.9
[M+NH4]+ 511.14682 219.6
[M+K]+ 532.07616 219.8
[M-H]- 492.10572 218.8
[M+Na-2H]- 514.08767 219.7
[M]+ 493.11245 218.3
[M]- 493.11355 218.3
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.