CID 44534

1-bromo-3,5-dinitrobenzene

Structural Information

Molecular Formula
C6H3BrN2O4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])Br)[N+](=O)[O-]
InChI
InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H
InChIKey
OLDMYNWXIGPOCI-UHFFFAOYSA-N
Compound name
1-bromo-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

367
Patents

245.92763 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.93491 145.2
[M+Na]+ 268.91685 155.7
[M-H]- 244.92035 151.8
[M+NH4]+ 263.96145 164.0
[M+K]+ 284.89079 138.2
[M+H-H2O]+ 228.92489 152.6
[M+HCOO]- 290.92583 169.2
[M+CH3COO]- 304.94148 179.5
[M+Na-2H]- 266.90230 155.1
[M]+ 245.92708 161.6
[M]- 245.92818 161.6
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