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

27
Patents

247.95967 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.96695 142.4
[M+Na]+ 270.94889 154.1
[M-H]- 246.95239 148.0
[M+NH4]+ 265.99349 162.6
[M+K]+ 286.92283 139.1
[M+H-H2O]+ 230.95693 145.0
[M+HCOO]- 292.95787 165.8
[M+CH3COO]- 306.97352 187.6
[M+Na-2H]- 268.93434 150.5
[M]+ 247.95912 158.8
[M]- 247.96022 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