CID 514865

4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C13H7Cl2NO5
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H7Cl2NO5/c14-9-3-2-8(6-10(9)15)21-12-4-1-7(13(17)18)5-11(12)16(19)20/h1-6H,(H,17,18)
InChIKey
OBLMPDYQGQXOHY-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenoxy)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.