CID 2250229

Chembl173276

Structural Information

Molecular Formula
C14H10N2O5S2
SMILES
C=CCN1C(=O)/C(=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3)/SC1=S
InChI
InChI=1S/C14H10N2O5S2/c1-2-3-15-13(17)12(23-14(15)22)5-8-4-10-11(21-7-20-10)6-9(8)16(18)19/h2,4-6H,1,3,7H2/b12-5-
InChIKey
CIBWTVPKMCZJJE-XGICHPGQSA-N
Compound name
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.0031 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.01038 180.1
[M+Na]+ 372.99232 188.4
[M-H]- 348.99582 188.1
[M+NH4]+ 368.03692 193.9
[M+K]+ 388.96626 180.5
[M+H-H2O]+ 333.00036 180.4
[M+HCOO]- 395.00130 190.7
[M+CH3COO]- 409.01695 201.6
[M+Na-2H]- 370.97777 180.1
[M]+ 350.00255 181.4
[M]- 350.00365 181.4
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.