CID 3056823

2,4-uretidinedione, 1-(p-bromophenyl)-3-(p-nitrophenyl)-

Structural Information

Molecular Formula
C14H8BrN3O4
SMILES
C1=CC(=CC=C1N2C(=O)N(C2=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]
InChI
InChI=1S/C14H8BrN3O4/c15-9-1-3-10(4-2-9)16-13(19)17(14(16)20)11-5-7-12(8-6-11)18(21)22/h1-8H
InChIKey
PIRUCMJNESTBDI-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-nitrophenyl)-1,3-diazetidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.96982 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.977096 160.0
[M+Na]+ 383.959038 169.5
[M-H]- 359.962544 169.5
[M+NH4]+ 379.003643 167.0
[M+K]+ 399.932978 157.8
[M+H-H2O]+ 343.967080 155.4
[M+HCOO]- 405.968021 179.0
[M+CH3COO]- 419.983671 206.9
[M+Na-2H]- 381.944486 167.1
[M]+ 360.96927142 185.5
[M]- 360.97036858 185.5
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.