CID 14516394

126129-22-4

Structural Information

Molecular Formula

C₁₁H₉ClN₂O₂

SMILES

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

InChI

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

InChIKey

GXRKKZGRDQQESI-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 236.03525 Da
Monoisotopic Mass: 2.8
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]+	237.04253	148.8
[M+Na]+	259.02447	163.0
[M+NH4]+	254.06907	156.3
[M+K]+	274.99841	158.6
[M-H]-	235.02797	150.6
[M+Na-2H]-	257.00992	155.9
[M]+	236.03470	151.5
[M]-	236.03580	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe