CID 53403286

64695-96-1

Structural Information

Molecular Formula
C7H5BrFNO2
SMILES
CC1=CC(=C(C=C1Br)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrFNO2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,1H3
InChIKey
RYWJXYWJUJFEMD-UHFFFAOYSA-N
Compound name
1-bromo-5-fluoro-2-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

232.94878 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.956056 139.1
[M+Na]+ 255.937998 152.0
[M-H]- 231.941504 145.0
[M+NH4]+ 250.982603 160.4
[M+K]+ 271.911938 137.4
[M+H-H2O]+ 215.946040 142.8
[M+HCOO]- 277.946981 161.8
[M+CH3COO]- 291.962631 183.3
[M+Na-2H]- 253.923446 147.1
[M]+ 232.94823142 156.5
[M]- 232.94932858 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