CID 126494511

3-bromo-5-fluoro-n-methyl-2-nitroaniline

Structural Information

Molecular Formula
C7H6BrFN2O2
SMILES
CNC1=C(C(=CC(=C1)F)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrFN2O2/c1-10-6-3-4(9)2-5(8)7(6)11(12)13/h2-3,10H,1H3
InChIKey
BNPRPWDFMAGZOO-UHFFFAOYSA-N
Compound name
3-bromo-5-fluoro-N-methyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

247.95967 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.966946 142.4
[M+Na]+ 270.948888 154.1
[M-H]- 246.952394 148.0
[M+NH4]+ 265.993493 162.6
[M+K]+ 286.922828 139.1
[M+H-H2O]+ 230.956930 145.0
[M+HCOO]- 292.957871 165.8
[M+CH3COO]- 306.973521 187.6
[M+Na-2H]- 268.934336 150.5
[M]+ 247.95912142 158.8
[M]- 247.96021858 158.8
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