CID 6477817

Nsc657443

Structural Information

Molecular Formula
C16H12Cl2NO3S2
SMILES
CCOC(=O)CC1=CSC2=[N+]1C(=O)/C(=C/C3=C(C(=CC=C3)Cl)Cl)/S2
InChI
InChI=1S/C16H12Cl2NO3S2/c1-2-22-13(20)7-10-8-23-16-19(10)15(21)12(24-16)6-9-4-3-5-11(17)14(9)18/h3-6,8H,2,7H2,1H3/q+1/b12-6-
InChIKey
LOGHGIFUJMAWBV-SDQBBNPISA-N
Compound name
ethyl 2-[(6Z)-6-[(2,3-dichlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.96356 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.97084 190.5
[M+Na]+ 422.95278 201.6
[M-H]- 398.95628 197.7
[M+NH4]+ 417.99738 207.4
[M+K]+ 438.92672 189.5
[M+H-H2O]+ 382.96082 189.9
[M+HCOO]- 444.96176 192.9
[M+CH3COO]- 458.97741 206.4
[M+Na-2H]- 420.93823 187.4
[M]+ 399.96301 197.9
[M]- 399.96411 197.9
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.