CID 16760376

3,5-bis(4-nitrophenoxy)benzoic acid

Structural Information

Molecular Formula
C19H12N2O8
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23)
InChIKey
JOSXKPZXMVHRKU-UHFFFAOYSA-N
Compound name
3,5-bis(4-nitrophenoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

416
Patents

396.05936 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.06664 188.5
[M+Na]+ 419.04858 191.3
[M-H]- 395.05208 196.6
[M+NH4]+ 414.09318 195.2
[M+K]+ 435.02252 180.8
[M+H-H2O]+ 379.05662 186.6
[M+HCOO]- 441.05756 211.1
[M+CH3COO]- 455.07321 206.9
[M+Na-2H]- 417.03403 194.9
[M]+ 396.05881 187.1
[M]- 396.05991 187.1
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