CID 112847

2-chloro-1-(3-nitrophenoxy)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C13H7ClF3NO3
SMILES
C1=CC(=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H7ClF3NO3/c14-11-6-8(13(15,16)17)4-5-12(11)21-10-3-1-2-9(7-10)18(19)20/h1-7H
InChIKey
WOFCZGIIFWLEEU-UHFFFAOYSA-N
Compound name
2-chloro-1-(3-nitrophenoxy)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

317.00665 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.01393 162.2
[M+Na]+ 339.99587 171.4
[M-H]- 315.99937 165.4
[M+NH4]+ 335.04047 176.7
[M+K]+ 355.96981 162.3
[M+H-H2O]+ 300.00391 157.9
[M+HCOO]- 362.00485 178.8
[M+CH3COO]- 376.02050 197.5
[M+Na-2H]- 337.98132 168.4
[M]+ 317.00610 160.8
[M]- 317.00720 160.8
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