CID 6477399

Nsc658497

Structural Information

Molecular Formula
C20H10N2O6S2
SMILES
C1=CC=C2C(=C1)C(=O)/C(=C\N3C(=O)/C(=C/C4=CC=C(C=C4)[N+](=O)[O-])/SC3=S)/C(=O)O2
InChI
InChI=1S/C20H10N2O6S2/c23-17-13-3-1-2-4-15(13)28-19(25)14(17)10-21-18(24)16(30-20(21)29)9-11-5-7-12(8-6-11)22(26)27/h1-10H/b14-10+,16-9-
InChIKey
DJFUFNNDOAUACG-YLRSKPPNSA-N
Compound name
(3E)-3-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.99802 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.00530 201.0
[M+Na]+ 460.98724 207.7
[M-H]- 436.99074 210.4
[M+NH4]+ 456.03184 209.7
[M+K]+ 476.96118 196.9
[M+H-H2O]+ 420.99528 198.1
[M+HCOO]- 482.99622 209.7
[M+CH3COO]- 497.01187 218.0
[M+Na-2H]- 458.97269 200.9
[M]+ 437.99747 199.5
[M]- 437.99857 199.5
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.