CID 2779777

423768-56-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

CC1=CC=CC=C1N2C(=C(C=N2)C(=O)O)C

InChI

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

InChIKey

ZAECUUMNEFZBLG-UHFFFAOYSA-N

Compound name

5-methyl-1-(2-methylphenyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 216.08987 Da
Monoisotopic Mass: 2.2
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	147.8
[M+Na]+	239.07909	161.0
[M+NH4]+	234.12369	154.9
[M+K]+	255.05303	157.3
[M-H]-	215.08259	149.6
[M+Na-2H]-	237.06454	154.6
[M]+	216.08932	150.1
[M]-	216.09042	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe