CID 39230

Bifenox

Structural Information

Molecular Formula
C14H9Cl2NO5
SMILES
COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
InChIKey
SUSRORUBZHMPCO-UHFFFAOYSA-N
Compound name
methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

30
References

31163
Patents

340.98578 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.99306 170.7
[M+Na]+ 363.97500 179.4
[M-H]- 339.97850 177.1
[M+NH4]+ 359.01960 184.6
[M+K]+ 379.94894 171.3
[M+H-H2O]+ 323.98304 169.6
[M+HCOO]- 385.98398 186.1
[M+CH3COO]- 399.99963 201.6
[M+Na-2H]- 361.96045 174.5
[M]+ 340.98523 176.6
[M]- 340.98633 176.6
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.