CID 383273

Nsc671387

Structural Information

Molecular Formula
C16H11N3O5S
SMILES
COC1=CC=C(C=C1)N2C(=O)C(=O)N(C2=S)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O5S/c1-24-11-8-6-10(7-9-11)17-14(20)15(21)18(16(17)25)12-4-2-3-5-13(12)19(22)23/h2-9H,1H3
InChIKey
IYZWVLOGAJJXIH-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(2-nitrophenyl)-2-sulfanylideneimidazolidine-4,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.04193 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.04921 180.6
[M+Na]+ 380.03115 188.9
[M-H]- 356.03465 189.0
[M+NH4]+ 375.07575 191.9
[M+K]+ 396.00509 179.6
[M+H-H2O]+ 340.03919 176.3
[M+HCOO]- 402.04013 197.8
[M+CH3COO]- 416.05578 205.7
[M+Na-2H]- 378.01660 181.2
[M]+ 357.04138 181.3
[M]- 357.04248 181.3
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.