CID 5917908

Nsc658284

Structural Information

Molecular Formula
C18H11N2O5S2
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)[N+]3=C(S2)SC=C3C4=CC(=C(C=C4)O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H10N2O5S2/c21-14-6-3-11(8-15(14)22)13-9-26-18-19(13)17(23)16(27-18)7-10-1-4-12(5-2-10)20(24)25/h1-9H,(H-,21,22)/p+1/b16-7-
InChIKey
LYYRIQMBKOTXAS-APSNUPSMSA-O
Compound name
(6Z)-3-(3,4-dihydroxyphenyl)-6-[(4-nitrophenyl)methylidene]-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.01093 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.01821 191.7
[M+Na]+ 422.00015 198.9
[M-H]- 398.00365 199.6
[M+NH4]+ 417.04475 203.7
[M+K]+ 437.97409 182.5
[M+H-H2O]+ 382.00819 192.7
[M+HCOO]- 444.00913 202.4
[M+CH3COO]- 458.02478 199.5
[M+Na-2H]- 419.98560 194.2
[M]+ 399.01038 190.1
[M]- 399.01148 190.1
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.