CID 57488513

2-bromo-5-fluoro-4-nitroaniline

Structural Information

Molecular Formula
C6H4BrFN2O2
SMILES
C1=C(C(=CC(=C1F)[N+](=O)[O-])Br)N
InChI
InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2
InChIKey
PKDUOURYTVRBLI-UHFFFAOYSA-N
Compound name
2-bromo-5-fluoro-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

294
Patents

233.94402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.95130 138.5
[M+Na]+ 256.93324 150.6
[M-H]- 232.93674 143.7
[M+NH4]+ 251.97784 158.9
[M+K]+ 272.90718 135.4
[M+H-H2O]+ 216.94128 141.2
[M+HCOO]- 278.94222 161.6
[M+CH3COO]- 292.95787 184.1
[M+Na-2H]- 254.91869 146.1
[M]+ 233.94347 153.6
[M]- 233.94457 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe