CID 1201952

{4-oxo-2-thioxo-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidin-3-yl}acetic acid

Structural Information

Molecular Formula
C13H8F3NO3S2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C=C/2\C(=O)N(C(=S)S2)CC(=O)O
InChI
InChI=1S/C13H8F3NO3S2/c14-13(15,16)8-3-1-2-7(4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19)/b9-5+
InChIKey
LRJQHOUCPHCLRC-WEVVVXLNSA-N
Compound name
2-[(5E)-4-oxo-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.98978 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.99706 171.1
[M+Na]+ 369.97900 180.2
[M-H]- 345.98250 171.3
[M+NH4]+ 365.02360 185.0
[M+K]+ 385.95294 173.1
[M+H-H2O]+ 329.98704 163.1
[M+HCOO]- 391.98798 176.1
[M+CH3COO]- 406.00363 203.4
[M+Na-2H]- 367.96445 166.3
[M]+ 346.98923 168.6
[M]- 346.99033 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.