CID 2777166

187998-35-2

Structural Information

Molecular Formula

C₁₁H₉ClN₂O₂

SMILES

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C11H9ClN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)

InChIKey

OAPQKGGVDCZENK-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 236.03525 Da
Monoisotopic Mass: 2.4
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]+	237.042526	148.1
[M+Na]+	259.024468	158.9
[M-H]-	235.027974	151.7
[M+NH4]+	254.069073	165.4
[M+K]+	274.998408	154.0
[M+H-H2O]+	219.032510	141.1
[M+HCOO]-	281.033451	165.1
[M+CH3COO]-	295.049101	187.0
[M+Na-2H]-	257.009916	150.9
[M]+	236.03470142	150.7
[M]-	236.03579858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe