CID 1515244

4-pyridin-3-yl-benzoic acid

Structural Information

Molecular Formula
C12H9NO2
SMILES
C1=CC(=CN=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)
InChIKey
GYUKEVKPDRXPAB-UHFFFAOYSA-N
Compound name
4-pyridin-3-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

427
Patents

199.06332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.070596 140.9
[M+Na]+ 222.052538 148.9
[M-H]- 198.056044 145.3
[M+NH4]+ 217.097143 157.7
[M+K]+ 238.026478 145.3
[M+H-H2O]+ 182.060580 133.4
[M+HCOO]- 244.061521 162.8
[M+CH3COO]- 258.077171 181.3
[M+Na-2H]- 220.037986 147.8
[M]+ 199.06277142 139.9
[M]- 199.06386858 139.9
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