CID 2776510

127958-10-5

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂

SMILES

CC1=NC=C(C(=N1)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C12H10N2O2/c1-8-13-7-10(12(15)16)11(14-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,16)

InChIKey

XKJAQESOTNACHT-UHFFFAOYSA-N

Compound name

2-methyl-4-phenylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 122
Patents: 214.07423 Da
Monoisotopic Mass: 1.8
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]+	215.081506	145.6
[M+Na]+	237.063448	154.5
[M-H]-	213.066954	148.8
[M+NH4]+	232.108053	160.7
[M+K]+	253.037388	150.7
[M+H-H2O]+	197.071490	137.3
[M+HCOO]-	259.072431	166.1
[M+CH3COO]-	273.088081	185.2
[M+Na-2H]-	235.048896	151.8
[M]+	214.07368142	145.4
[M]-	214.07477858	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe