CID 565662

Methyl 1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₅H₆N₂O₂

SMILES

COC(=O)C1=CC=NN1

InChI

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

InChIKey

ORUCTBNNYKZMSK-UHFFFAOYSA-N

Compound name

methyl 1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1206
Patents: 126.04293 Da
Monoisotopic Mass: 0.4
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]+	127.05021	123.9
[M+Na]+	149.03215	134.3
[M+NH4]+	144.07675	130.8
[M+K]+	165.00609	132.0
[M-H]-	125.03565	122.7
[M+Na-2H]-	147.01760	128.7
[M]+	126.04238	124.6
[M]-	126.04348	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe