CID 91658812

1679357-80-2

Structural Information

Molecular Formula
C6H2BrClFNO2
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)Br)Cl
InChI
InChI=1S/C6H2BrClFNO2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H
InChIKey
XJLAZXFXRUYJNM-UHFFFAOYSA-N
Compound name
1-bromo-5-chloro-2-fluoro-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

252.89415 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.901426 140.0
[M+Na]+ 275.883368 153.9
[M-H]- 251.886874 145.7
[M+NH4]+ 270.927973 161.3
[M+K]+ 291.857308 137.8
[M+H-H2O]+ 235.891410 144.8
[M+HCOO]- 297.892351 158.6
[M+CH3COO]- 311.908001 184.1
[M+Na-2H]- 273.868816 148.0
[M]+ 252.89360142 158.9
[M]- 252.89469858 158.9
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