CID 43150037

1152535-42-6

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂N₂O₃

SMILES

CC1=NN(C(=O)C1CC(=O)O)C2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H10Cl2N2O3/c1-6-8(5-11(17)18)12(19)16(15-6)10-3-2-7(13)4-9(10)14/h2-4,8H,5H2,1H3,(H,17,18)

InChIKey

OUCPZASSXPBHIH-UHFFFAOYSA-N

Compound name

2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.00684 Da
Monoisotopic Mass: 2.1
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]+	301.014116	161.1
[M+Na]+	322.996058	172.6
[M-H]-	298.999564	164.3
[M+NH4]+	318.040663	176.6
[M+K]+	338.969998	166.5
[M+H-H2O]+	283.004100	154.9
[M+HCOO]-	345.005041	171.5
[M+CH3COO]-	359.020691	198.6
[M+Na-2H]-	320.981506	160.4
[M]+	300.00629142	165.2
[M]-	300.00738858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.