CID 458069

O-(4-cyano-3-nitrobenzoyl)benzoic acid

Structural Information

Molecular Formula
C15H8N2O5
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)C#N)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C15H8N2O5/c16-8-10-6-5-9(7-13(10)17(21)22)14(18)11-3-1-2-4-12(11)15(19)20/h1-7H,(H,19,20)
InChIKey
SBBLWXYHUKYKRH-UHFFFAOYSA-N
Compound name
2-(4-cyano-3-nitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.04333 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05061 174.0
[M+Na]+ 319.03255 182.4
[M-H]- 295.03605 178.3
[M+NH4]+ 314.07715 185.4
[M+K]+ 335.00649 174.3
[M+H-H2O]+ 279.04059 164.0
[M+HCOO]- 341.04153 192.4
[M+CH3COO]- 355.05718 205.2
[M+Na-2H]- 317.01800 176.3
[M]+ 296.04278 167.5
[M]- 296.04388 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.