CID 148653

Bifenox acid

Structural Information

Molecular Formula
C13H7Cl2NO5
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2)Cl)Cl)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)
InChIKey
IUSYSZLVZMUVDO-UHFFFAOYSA-N
Compound name
5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

139
Patents

326.97012 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.97740 165.1
[M+Na]+ 349.95934 173.8
[M-H]- 325.96284 170.3
[M+NH4]+ 345.00394 178.8
[M+K]+ 365.93328 165.0
[M+H-H2O]+ 309.96738 164.6
[M+HCOO]- 371.96832 179.5
[M+CH3COO]- 385.98397 196.7
[M+Na-2H]- 347.94479 169.2
[M]+ 326.96957 169.0
[M]- 326.97067 169.0
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