CID 37818508

Ethyl 5-isopropyl-1-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂

SMILES

CCOC(=O)C1=NN(C(=C1)C(C)C)C

InChI

InChI=1S/C10H16N2O2/c1-5-14-10(13)8-6-9(7(2)3)12(4)11-8/h6-7H,5H2,1-4H3

InChIKey

TUCHFVMVZAUGST-UHFFFAOYSA-N

Compound name

ethyl 1-methyl-5-propan-2-ylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 196.12119 Da
Monoisotopic Mass: 1.9
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]+	197.128466	143.9
[M+Na]+	219.110408	152.5
[M-H]-	195.113914	145.3
[M+NH4]+	214.155013	162.9
[M+K]+	235.084348	151.7
[M+H-H2O]+	179.118450	137.0
[M+HCOO]-	241.119391	164.9
[M+CH3COO]-	255.135041	186.3
[M+Na-2H]-	217.095856	145.4
[M]+	196.12064142	147.5
[M]-	196.12173858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe