CID 458969

2-(4-nitrophenoxy)benzoic acid

Structural Information

Molecular Formula
C13H9NO5
SMILES
C1=CC=C(C(=C1)C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO5/c15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)
InChIKey
LZYVYVIQKXALAF-UHFFFAOYSA-N
Compound name
2-(4-nitrophenoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

67
Patents

259.04807 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05535 153.2
[M+Na]+ 282.03729 159.6
[M-H]- 258.04079 159.0
[M+NH4]+ 277.08189 167.8
[M+K]+ 298.01123 153.1
[M+H-H2O]+ 242.04533 150.2
[M+HCOO]- 304.04627 177.2
[M+CH3COO]- 318.06192 186.1
[M+Na-2H]- 280.02274 159.9
[M]+ 259.04752 152.5
[M]- 259.04862 152.5
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