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

9294
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

literature stripe

Patent stripe

patents stripe