CID 5351419

Chembl2008289

Structural Information

Molecular Formula
C16H13N2O5S2
SMILES
CCOC(=O)C1=C([N+]2=C(S1)S/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C2=O)C
InChI
InChI=1S/C16H13N2O5S2/c1-3-23-15(20)13-9(2)17-14(19)12(24-16(17)25-13)8-10-4-6-11(7-5-10)18(21)22/h4-8H,3H2,1-2H3/q+1/b12-8-
InChIKey
NFRKBWQUXLOCMO-WQLSENKSSA-N
Compound name
ethyl (2Z)-5-methyl-2-[(4-nitrophenyl)methylidene]-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

377.02658 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.03386 189.5
[M+Na]+ 400.01580 196.7
[M-H]- 376.01930 196.6
[M+NH4]+ 395.06040 203.9
[M+K]+ 415.98974 182.4
[M+H-H2O]+ 360.02384 190.7
[M+HCOO]- 422.02478 201.4
[M+CH3COO]- 436.04043 200.1
[M+Na-2H]- 398.00125 190.7
[M]+ 377.02603 191.0
[M]- 377.02713 191.0
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.