CID 2063073

6-(5-(4-tert-butylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid

Structural Information

Molecular Formula
C20H25NO3S2
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CCCCCC(=O)O
InChI
InChI=1S/C20H25NO3S2/c1-20(2,3)15-10-8-14(9-11-15)13-16-18(24)21(19(25)26-16)12-6-4-5-7-17(22)23/h8-11,13H,4-7,12H2,1-3H3,(H,22,23)/b16-13+
InChIKey
HVWOPZUDFYNAFC-DTQAZKPQSA-N
Compound name
6-[(5E)-5-[(4-tert-butylphenyl)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

391.1276 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13488 196.6
[M+Na]+ 414.11682 204.7
[M+NH4]+ 409.16142 201.9
[M+K]+ 430.09076 196.9
[M-H]- 390.12032 196.9
[M+Na-2H]- 412.10227 197.5
[M]+ 391.12705 198.5
[M]- 391.12815 198.5
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.