CID 64453825

3-methyl-1-(oxan-4-yl)-1h-pyrazole

Structural Information

Molecular Formula

C₉H₁₄N₂O

SMILES

CC1=NN(C=C1)C2CCOCC2

InChI

InChI=1S/C9H14N2O/c1-8-2-5-11(10-8)9-3-6-12-7-4-9/h2,5,9H,3-4,6-7H2,1H3

InChIKey

PCXQLYQQERDIAY-UHFFFAOYSA-N

Compound name

3-methyl-1-(oxan-4-yl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 166.11061 Da
Monoisotopic Mass: 0.9
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]+	167.117886	135.4
[M+Na]+	189.099828	142.1
[M-H]-	165.103334	139.5
[M+NH4]+	184.144433	153.5
[M+K]+	205.073768	141.5
[M+H-H2O]+	149.107870	127.6
[M+HCOO]-	211.108811	154.6
[M+CH3COO]-	225.124461	148.2
[M+Na-2H]-	187.085276	140.4
[M]+	166.11006142	132.6
[M]-	166.11115858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe