CID 1646288

301688-61-9

Structural Information

Molecular Formula
C16H15Cl2NO3S2
SMILES
C1=CC(=C(C=C1Cl)Cl)/C=C\2/C(=O)N(C(=S)S2)CCCCCC(=O)O
InChI
InChI=1S/C16H15Cl2NO3S2/c17-11-6-5-10(12(18)9-11)8-13-15(22)19(16(23)24-13)7-3-1-2-4-14(20)21/h5-6,8-9H,1-4,7H2,(H,20,21)/b13-8-
InChIKey
PHARQFMHEBRBHX-JYRVWZFOSA-N
Compound name
6-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.98703 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.99431 187.1
[M+Na]+ 425.97625 195.9
[M-H]- 401.97975 191.0
[M+NH4]+ 421.02085 200.5
[M+K]+ 441.95019 186.9
[M+H-H2O]+ 385.98429 183.1
[M+HCOO]- 447.98523 186.4
[M+CH3COO]- 462.00088 213.4
[M+Na-2H]- 423.96170 180.1
[M]+ 402.98648 192.2
[M]- 402.98758 192.2
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.