CID 2779365

4-bromo-5-fluoro-2-nitrotoluene

Structural Information

Molecular Formula
C7H5BrFNO2
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Br)F
InChI
InChI=1S/C7H5BrFNO2/c1-4-2-6(9)5(8)3-7(4)10(11)12/h2-3H,1H3
InChIKey
MTTNTJRJOFVWSY-UHFFFAOYSA-N
Compound name
1-bromo-2-fluoro-4-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

297
Patents

232.94878 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.95606 139.1
[M+Na]+ 255.93800 152.0
[M-H]- 231.94150 145.0
[M+NH4]+ 250.98260 160.4
[M+K]+ 271.91194 137.4
[M+H-H2O]+ 215.94604 142.8
[M+HCOO]- 277.94698 161.8
[M+CH3COO]- 291.96263 183.3
[M+Na-2H]- 253.92345 147.1
[M]+ 232.94823 156.5
[M]- 232.94933 156.5
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