CID 1201194

1527479-61-3

Structural Information

Molecular Formula
C13H9Cl2NO3S2
SMILES
C1=CC(=C(C=C1Cl)Cl)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)O
InChI
InChI=1S/C13H9Cl2NO3S2/c14-8-2-1-7(9(15)6-8)5-10-12(19)16(13(20)21-10)4-3-11(17)18/h1-2,5-6H,3-4H2,(H,17,18)/b10-5-
InChIKey
CNGJMAUHDZUGMC-YHYXMXQVSA-N
Compound name
3-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

360.9401 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.94738 174.9
[M+Na]+ 383.92932 185.0
[M-H]- 359.93282 179.4
[M+NH4]+ 378.97392 190.0
[M+K]+ 399.90326 176.6
[M+H-H2O]+ 343.93736 171.4
[M+HCOO]- 405.93830 175.1
[M+CH3COO]- 419.95395 204.9
[M+Na-2H]- 381.91477 169.1
[M]+ 360.93955 179.1
[M]- 360.94065 179.1
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

patents stripe