CID 508083

2-[5-[[5-[3-(3-tert-butylphenoxy)phenyl]-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid

Structural Information

Molecular Formula
C26H23NO5S2
SMILES
CC(C)(C)C1=CC(=CC=C1)OC2=CC=CC(=C2)C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)CC(=O)O
InChI
InChI=1S/C26H23NO5S2/c1-26(2,3)17-7-5-9-19(13-17)31-18-8-4-6-16(12-18)21-11-10-20(32-21)14-22-24(30)27(15-23(28)29)25(33)34-22/h4-14H,15H2,1-3H3,(H,28,29)
InChIKey
OFQGTACXHDZSRK-UHFFFAOYSA-N
Compound name
2-[5-[[5-[3-(3-tert-butylphenoxy)phenyl]furan-2-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

493.10178 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.10906 219.7
[M+Na]+ 516.09100 227.5
[M-H]- 492.09450 231.3
[M+NH4]+ 511.13560 228.3
[M+K]+ 532.06494 221.9
[M+H-H2O]+ 476.09904 214.1
[M+HCOO]- 538.09998 227.7
[M+CH3COO]- 552.11563 232.5
[M+Na-2H]- 514.07645 213.2
[M]+ 493.10123 225.1
[M]- 493.10233 225.1
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.