CID 16771295

926271-74-1

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CC1=C(C(=NN1C2=CC=CC=N2)C)CC(=O)O

InChI

InChI=1S/C12H13N3O2/c1-8-10(7-12(16)17)9(2)15(14-8)11-5-3-4-6-13-11/h3-6H,7H2,1-2H3,(H,16,17)

InChIKey

ATNQFACEBKQXSB-UHFFFAOYSA-N

Compound name

2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 1.4
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]+	232.108046	151.2
[M+Na]+	254.089988	160.9
[M-H]-	230.093494	153.5
[M+NH4]+	249.134593	166.5
[M+K]+	270.063928	157.2
[M+H-H2O]+	214.098030	142.8
[M+HCOO]-	276.098971	171.2
[M+CH3COO]-	290.114621	189.1
[M+Na-2H]-	252.075436	153.9
[M]+	231.10022142	152.7
[M]-	231.10131858	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.