CID 5478638

Nsc658291

Structural Information

Molecular Formula
C16H13ClNO3S2
SMILES
CCOC(=O)C1=C([N+]2=C(S1)S/C(=C\C3=CC=CC=C3Cl)/C2=O)C
InChI
InChI=1S/C16H13ClNO3S2/c1-3-21-15(20)13-9(2)18-14(19)12(22-16(18)23-13)8-10-6-4-5-7-11(10)17/h4-8H,3H2,1-2H3/q+1/b12-8-
InChIKey
NDECNXYSCZESKZ-WQLSENKSSA-N
Compound name
ethyl (2Z)-2-[(2-chlorophenyl)methylidene]-5-methyl-3-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.00253 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.00981 183.9
[M+Na]+ 388.99175 195.2
[M-H]- 364.99525 191.8
[M+NH4]+ 384.03635 201.9
[M+K]+ 404.96569 183.6
[M+H-H2O]+ 348.99979 182.7
[M+HCOO]- 411.00073 191.3
[M+CH3COO]- 425.01638 202.2
[M+Na-2H]- 386.97720 181.6
[M]+ 366.00198 190.5
[M]- 366.00308 190.5
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.