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 194.1
[M+Na]+ 414.11682 200.1
[M-H]- 390.12032 197.2
[M+NH4]+ 409.16142 206.5
[M+K]+ 430.09076 192.8
[M+H-H2O]+ 374.12486 187.8
[M+HCOO]- 436.12580 199.9
[M+CH3COO]- 450.14145 215.9
[M+Na-2H]- 412.10227 187.8
[M]+ 391.12705 197.0
[M]- 391.12815 197.0
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.