CID 4598704

1197631-29-0

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

CC1=C(C=C(C=C1)C2=NNC(=C2)C(=O)O)C

InChI

InChI=1S/C12H12N2O2/c1-7-3-4-9(5-8(7)2)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)

InChIKey

KLZBOPQBGJBTRD-UHFFFAOYSA-N

Compound name

3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 216.08987 Da
Monoisotopic Mass: 2.5
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]+	217.09715	147.2
[M+Na]+	239.07909	156.4
[M-H]-	215.08259	149.6
[M+NH4]+	234.12369	163.8
[M+K]+	255.05303	152.1
[M+H-H2O]+	199.08713	140.0
[M+HCOO]-	261.08807	167.0
[M+CH3COO]-	275.10372	183.8
[M+Na-2H]-	237.06454	149.5
[M]+	216.08932	146.4
[M]-	216.09042	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe