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

13
Patents

252.89415 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.90143 140.0
[M+Na]+ 275.88337 153.9
[M-H]- 251.88687 145.7
[M+NH4]+ 270.92797 161.3
[M+K]+ 291.85731 137.8
[M+H-H2O]+ 235.89141 144.8
[M+HCOO]- 297.89235 158.6
[M+CH3COO]- 311.90800 184.1
[M+Na-2H]- 273.86882 148.0
[M]+ 252.89360 158.9
[M]- 252.89470 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