CID 3044782

57661-72-0

Structural Information

Molecular Formula
C14H10Br2N2O4
SMILES
C1=CC=C(C(=C1)C(C(C2=CC=CC=C2[N+](=O)[O-])Br)Br)[N+](=O)[O-]
InChI
InChI=1S/C14H10Br2N2O4/c15-13(9-5-1-3-7-11(9)17(19)20)14(16)10-6-2-4-8-12(10)18(21)22/h1-8,13-14H
InChIKey
KPHIBSOGZVFRCG-UHFFFAOYSA-N
Compound name
1-[1,2-dibromo-2-(2-nitrophenyl)ethyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.90073 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.90801 185.8
[M+Na]+ 450.88995 191.5
[M-H]- 426.89345 193.7
[M+NH4]+ 445.93455 197.9
[M+K]+ 466.86389 170.7
[M+H-H2O]+ 410.89799 196.9
[M+HCOO]- 472.89893 200.7
[M+CH3COO]- 486.91458 213.4
[M+Na-2H]- 448.87540 190.0
[M]+ 427.90018 217.4
[M]- 427.90128 217.4
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.