CID 7147518

Ethyl 1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CCOC(=O)C1=CC=NN1

InChI

InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-4-7-8-5/h3-4H,2H2,1H3,(H,7,8)

InChIKey

MSPOSRHJXMILNK-UHFFFAOYSA-N

Compound name

ethyl 1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1931
Patents: 140.05858 Da
Monoisotopic Mass: 0.8
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]+	141.065856	127.3
[M+Na]+	163.047798	135.5
[M-H]-	139.051304	127.0
[M+NH4]+	158.092403	147.2
[M+K]+	179.021738	134.5
[M+H-H2O]+	123.055840	120.6
[M+HCOO]-	185.056781	149.1
[M+CH3COO]-	199.072431	168.4
[M+Na-2H]-	161.033246	132.9
[M]+	140.05803142	127.4
[M]-	140.05912858	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe