CID 5884627

Nsc659637

Structural Information

Molecular Formula
C17H11N3O6S
SMILES
CC1=CC(=O)/C(=C/N2/C(=C/C3=CC(=CC=C3)[N+](=O)[O-])/C(=O)NC2=S)/C(=O)O1
InChI
InChI=1S/C17H11N3O6S/c1-9-5-14(21)12(16(23)26-9)8-19-13(15(22)18-17(19)27)7-10-3-2-4-11(6-10)20(24)25/h2-8H,1H3,(H,18,22,27)/b12-8-,13-7+
InChIKey
WDNRNPSEDNNOSH-CZAVNJROSA-N
Compound name
(3Z)-6-methyl-3-[[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]pyran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.03687 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.04415 189.1
[M+Na]+ 408.02609 196.2
[M-H]- 384.02959 196.2
[M+NH4]+ 403.07069 197.1
[M+K]+ 424.00003 185.9
[M+H-H2O]+ 368.03413 185.6
[M+HCOO]- 430.03507 201.5
[M+CH3COO]- 444.05072 207.2
[M+Na-2H]- 406.01154 187.5
[M]+ 385.03632 185.7
[M]- 385.03742 185.7
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.