CID 5341274

1261158-82-0

Structural Information

Molecular Formula
C15H14ClNO3S2
SMILES
CC(C)C(C(=O)O)N1C(=O)/C(=C/C2=CC=CC=C2Cl)/SC1=S
InChI
InChI=1S/C15H14ClNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-5-3-4-6-10(9)16/h3-8,12H,1-2H3,(H,19,20)/b11-7-
InChIKey
KGXHVHSLPHBMDE-XFFZJAGNSA-N
Compound name
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.01038 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.01766 176.8
[M+Na]+ 377.99960 184.5
[M-H]- 354.00310 181.1
[M+NH4]+ 373.04420 191.2
[M+K]+ 393.97354 177.5
[M+H-H2O]+ 338.00764 172.2
[M+HCOO]- 400.00858 179.1
[M+CH3COO]- 414.02423 207.0
[M+Na-2H]- 375.98505 169.6
[M]+ 355.00983 179.5
[M]- 355.01093 179.5
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.