CID 3056823

73840-18-3

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]+ 361.97710 160.0
[M+Na]+ 383.95904 169.5
[M-H]- 359.96254 169.5
[M+NH4]+ 379.00364 167.0
[M+K]+ 399.93298 157.8
[M+H-H2O]+ 343.96708 155.4
[M+HCOO]- 405.96802 179.0
[M+CH3COO]- 419.98367 206.9
[M+Na-2H]- 381.94449 167.1
[M]+ 360.96927 185.5
[M]- 360.97037 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.