CID 157151

4,5-difluoro-2-nitroaniline

Structural Information

Molecular Formula
C6H4F2N2O2
SMILES
C1=C(C(=CC(=C1F)F)[N+](=O)[O-])N
InChI
InChI=1S/C6H4F2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey
WDMCABATCGQAKK-UHFFFAOYSA-N
Compound name
4,5-difluoro-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

642
Patents

174.02408 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03136 126.4
[M+Na]+ 197.01330 136.0
[M-H]- 173.01680 128.1
[M+NH4]+ 192.05790 145.9
[M+K]+ 212.98724 129.8
[M+H-H2O]+ 157.02134 124.0
[M+HCOO]- 219.02228 151.5
[M+CH3COO]- 233.03793 176.3
[M+Na-2H]- 194.99875 133.2
[M]+ 174.02353 121.3
[M]- 174.02463 121.3
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