CID 131625974

2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene

Structural Information

Molecular Formula
C8H4BrF4NO2
SMILES
C1=C(C=C(C(=C1C(F)F)Br)C(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H4BrF4NO2/c9-6-4(7(10)11)1-3(14(15)16)2-5(6)8(12)13/h1-2,7-8H
InChIKey
DCOXLYUHHKVWHI-UHFFFAOYSA-N
Compound name
2-bromo-1,3-bis(difluoromethyl)-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.93616 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.94344 154.8
[M+Na]+ 323.92538 166.6
[M-H]- 299.92888 156.5
[M+NH4]+ 318.96998 172.9
[M+K]+ 339.89932 151.4
[M+H-H2O]+ 283.93342 155.4
[M+HCOO]- 345.93436 172.1
[M+CH3COO]- 359.95001 195.4
[M+Na-2H]- 321.91083 157.8
[M]+ 300.93561 167.6
[M]- 300.93671 167.6
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

No patent data available for this compound.