CID 63937510

1342469-23-1

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

C1COCCC1N2C=C(C=N2)C=O

InChI

InChI=1S/C9H12N2O2/c12-7-8-5-10-11(6-8)9-1-3-13-4-2-9/h5-7,9H,1-4H2

InChIKey

CELVSZCQNRDKPN-UHFFFAOYSA-N

Compound name

1-(oxan-4-yl)pyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 180.08987 Da
Monoisotopic Mass: 0.0
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]+	181.09715	137.3
[M+Na]+	203.07909	144.1
[M-H]-	179.08259	141.4
[M+NH4]+	198.12369	154.7
[M+K]+	219.05303	143.5
[M+H-H2O]+	163.08713	129.4
[M+HCOO]-	225.08807	156.9
[M+CH3COO]-	239.10372	177.6
[M+Na-2H]-	201.06454	142.3
[M]+	180.08932	135.2
[M]-	180.09042	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe