CID 6435081

Brn 0840759

Structural Information

Molecular Formula
C16H10IN3O3S
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N(C(=S)N2)C3=CC(=CC=C3)I)[N+](=O)[O-]
InChI
InChI=1S/C16H10IN3O3S/c17-11-5-3-6-12(9-11)19-15(21)13(18-16(19)24)8-10-4-1-2-7-14(10)20(22)23/h1-9H,(H,18,24)/b13-8-
InChIKey
KEUWRSYUGRVVJE-JYRVWZFOSA-N
Compound name
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.94876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.95604 187.4
[M+Na]+ 473.93798 187.9
[M-H]- 449.94148 186.6
[M+NH4]+ 468.98258 194.1
[M+K]+ 489.91192 182.5
[M+H-H2O]+ 433.94602 179.5
[M+HCOO]- 495.94696 197.9
[M+CH3COO]- 509.96261 207.1
[M+Na-2H]- 471.92343 176.0
[M]+ 450.94821 180.8
[M]- 450.94931 180.8
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.