CID 22317373

579476-26-9

Structural Information

Molecular Formula

C₁₁H₈N₂O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=NC=CC=N2

InChI

InChI=1S/C11H8N2O2/c14-11(15)9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,(H,14,15)

InChIKey

KLTNGIZIUGYITR-UHFFFAOYSA-N

Compound name

3-pyrimidin-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 68
Patents: 200.05858 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.065856	141.1
[M+Na]+	223.047798	149.5
[M-H]-	199.051304	144.1
[M+NH4]+	218.092403	156.4
[M+K]+	239.021738	145.9
[M+H-H2O]+	183.055840	132.8
[M+HCOO]-	245.056781	161.9
[M+CH3COO]-	259.072431	181.1
[M+Na-2H]-	221.033246	148.6
[M]+	200.05803142	140.1
[M]-	200.05912858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe