CID 14590772

5-(methoxymethyl)-1-phenyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

COCC1=C(C=NN1C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C12H12N2O3/c1-17-8-11-10(12(15)16)7-13-14(11)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)

InChIKey

WXNJBHPFRNTEEX-UHFFFAOYSA-N

Compound name

5-(methoxymethyl)-1-phenylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.0848 Da
Monoisotopic Mass: 1.1
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]+	233.092076	149.6
[M+Na]+	255.074018	158.1
[M-H]-	231.077524	152.9
[M+NH4]+	250.118623	165.8
[M+K]+	271.047958	155.3
[M+H-H2O]+	215.082060	141.5
[M+HCOO]-	277.083001	171.1
[M+CH3COO]-	291.098651	187.1
[M+Na-2H]-	253.059466	153.1
[M]+	232.08425142	151.6
[M]-	232.08534858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe