CID 22736053

1-bromo-2-chloro-3-nitrobenzene

Structural Information

Molecular Formula
C6H3BrClNO2
SMILES
C1=CC(=C(C(=C1)Br)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H3BrClNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
InChIKey
JNIDAGAFFKAPRV-UHFFFAOYSA-N
Compound name
1-bromo-2-chloro-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

338
Patents

234.90356 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.91084 137.6
[M+Na]+ 257.89278 150.7
[M-H]- 233.89628 144.3
[M+NH4]+ 252.93738 159.4
[M+K]+ 273.86672 135.0
[M+H-H2O]+ 217.90082 143.2
[M+HCOO]- 279.90176 157.2
[M+CH3COO]- 293.91741 180.5
[M+Na-2H]- 255.87823 146.8
[M]+ 234.90301 157.2
[M]- 234.90411 157.2
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

patents stripe