CID 17609320

1-(4-methylphenyl)-5-oxo-2,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₃

SMILES

CC1=CC=C(C=C1)N2C(=O)C=C(N2)C(=O)O

InChI

InChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12-13)11(15)16/h2-6,12H,1H3,(H,15,16)

InChIKey

UQTYFQPJMSJTOW-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 218.06914 Da
Monoisotopic Mass: 1.6
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]+	219.076416	144.9
[M+Na]+	241.058358	154.7
[M-H]-	217.061864	147.5
[M+NH4]+	236.102963	161.2
[M+K]+	257.032298	150.6
[M+H-H2O]+	201.066400	137.7
[M+HCOO]-	263.067341	165.4
[M+CH3COO]-	277.082991	182.2
[M+Na-2H]-	239.043806	147.7
[M]+	218.06859142	144.4
[M]-	218.06968858	144.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.