CID 215436

35691-93-1

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CCOC(=O)C1=C(NN=C1C)C

InChI

InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)

InChIKey

BCKARVLFIJPHQU-UHFFFAOYSA-N

Compound name

ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 202
Patents: 168.08987 Da
Monoisotopic Mass: 1.2
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]+	169.09715	135.6
[M+Na]+	191.07909	144.8
[M-H]-	167.08259	135.8
[M+NH4]+	186.12369	155.1
[M+K]+	207.05303	143.2
[M+H-H2O]+	151.08713	129.2
[M+HCOO]-	213.08807	156.8
[M+CH3COO]-	227.10372	176.7
[M+Na-2H]-	189.06454	138.8
[M]+	168.08932	137.2
[M]-	168.09042	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe