CID 53626257

2-(pyrimidin-5-yl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₈N₂O₂

SMILES

C1=CC=C(C(=C1)C2=CN=CN=C2)C(=O)O

InChI

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

InChIKey

OLFSCYMDVCTSRL-UHFFFAOYSA-N

Compound name

2-pyrimidin-5-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 200.05858 Da
Monoisotopic Mass: 1.2
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]+	201.06586	141.9
[M+Na]+	223.04780	156.6
[M+NH4]+	218.09240	149.5
[M+K]+	239.02174	150.3
[M-H]-	199.05130	144.5
[M+Na-2H]-	221.03325	151.3
[M]+	200.05803	144.7
[M]-	200.05913	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe