CID 43133817

1-(2-ethylphenyl)-4-hydroxy-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

CCC1=CC=CC=C1N2C=C(C(=N2)C(=O)O)O

InChI

InChI=1S/C12H12N2O3/c1-2-8-5-3-4-6-9(8)14-7-10(15)11(13-14)12(16)17/h3-7,15H,2H2,1H3,(H,16,17)

InChIKey

ARTCTQOJUBWBNM-UHFFFAOYSA-N

Compound name

1-(2-ethylphenyl)-4-hydroxypyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.0848 Da
Monoisotopic Mass: 2.7
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	150.0
[M+Na]+	255.074018	159.1
[M-H]-	231.077524	152.4
[M+NH4]+	250.118623	165.9
[M+K]+	271.047958	155.4
[M+H-H2O]+	215.082060	142.6
[M+HCOO]-	277.083001	170.1
[M+CH3COO]-	291.098651	185.9
[M+Na-2H]-	253.059466	152.4
[M]+	232.08425142	150.7
[M]-	232.08534858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.