CID 587721

1,3-dimethyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CC1=NN(C(=C1)C(=O)O)C

InChI

InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)

InChIKey

QRWZFUBHOQWUGH-UHFFFAOYSA-N

Compound name

2,5-dimethylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 813
Patents: 140.05858 Da
Monoisotopic Mass: 0.5
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]+	141.06586	127.6
[M+Na]+	163.04780	138.6
[M+NH4]+	158.09240	134.4
[M+K]+	179.02174	136.5
[M-H]-	139.05130	126.5
[M+Na-2H]-	161.03325	131.8
[M]+	140.05803	128.6
[M]-	140.05913	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe