CID 3013938

4'-nitrobiphenyl-3-carboxylic acid

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO4/c15-13(16)11-3-1-2-10(8-11)9-4-6-12(7-5-9)14(17)18/h1-8H,(H,15,16)
InChIKey
ZWQRSJSVYWEXHN-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

243.05316 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.060436 150.1
[M+Na]+ 266.042378 156.7
[M-H]- 242.045884 155.9
[M+NH4]+ 261.086983 165.6
[M+K]+ 282.016318 149.6
[M+H-H2O]+ 226.050420 147.5
[M+HCOO]- 288.051361 174.0
[M+CH3COO]- 302.067011 183.9
[M+Na-2H]- 264.027826 156.7
[M]+ 243.05261142 148.1
[M]- 243.05370858 148.1
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