CID 27295

Fluorodifen

Structural Information

Molecular Formula
C13H7F3N2O5
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H
InChIKey
HHMCAJWVGYGUEF-UHFFFAOYSA-N
Compound name
2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

16
References

10153
Patents

328.0307 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03798 165.4
[M+Na]+ 351.01992 171.9
[M-H]- 327.02342 168.7
[M+NH4]+ 346.06452 176.9
[M+K]+ 366.99386 160.8
[M+H-H2O]+ 311.02796 164.2
[M+HCOO]- 373.02890 186.7
[M+CH3COO]- 387.04455 196.0
[M+Na-2H]- 349.00537 173.9
[M]+ 328.03015 160.1
[M]- 328.03125 160.1
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

No patent data available for this compound.