CID 643158

1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₅H₆N₂O₂

SMILES

CN1C(=CC=N1)C(=O)O

InChI

InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)

InChIKey

JREJQAWGQCMSIY-UHFFFAOYSA-N

Compound name

2-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1282
Patents: 126.04293 Da
Monoisotopic Mass: 0.1
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]+	127.05021	123.4
[M+Na]+	149.03215	134.2
[M+NH4]+	144.07675	130.3
[M+K]+	165.00609	132.1
[M-H]-	125.03565	122.3
[M+Na-2H]-	147.01760	128.1
[M]+	126.04238	124.2
[M]-	126.04348	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe