CID 10046648

91371-12-9

Structural Information

Molecular Formula
C12H6Br2N2O4
SMILES
C1=CC(=C(C=C1Br)[N+](=O)[O-])C2=C(C=C(C=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C12H6Br2N2O4/c13-7-1-3-9(11(5-7)15(17)18)10-4-2-8(14)6-12(10)16(19)20/h1-6H
InChIKey
REUCYFQYHWKXPH-UHFFFAOYSA-N
Compound name
4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

331
Patents

399.86942 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.87670 176.3
[M+Na]+ 422.85864 184.5
[M-H]- 398.86214 185.0
[M+NH4]+ 417.90324 189.9
[M+K]+ 438.83258 163.3
[M+H-H2O]+ 382.86668 187.7
[M+HCOO]- 444.86762 193.2
[M+CH3COO]- 458.88327 209.8
[M+Na-2H]- 420.84409 182.4
[M]+ 399.86887 209.0
[M]- 399.86997 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe