CID 46941857

956723-13-0

Structural Information

Molecular Formula

C₁₂H₁₂N₂O

SMILES

C1=CC=C(C=C1)CCN2C(=CC=N2)C=O

InChI

InChI=1S/C12H12N2O/c15-10-12-6-8-13-14(12)9-7-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2

InChIKey

GNKMLUZRQKOBEF-UHFFFAOYSA-N

Compound name

2-(2-phenylethyl)pyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 200.09496 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]+	201.10224	142.9
[M+Na]+	223.08418	151.6
[M-H]-	199.08768	147.0
[M+NH4]+	218.12878	161.1
[M+K]+	239.05812	148.0
[M+H-H2O]+	183.09222	134.5
[M+HCOO]-	245.09316	166.6
[M+CH3COO]-	259.10881	183.6
[M+Na-2H]-	221.06963	148.7
[M]+	200.09441	144.2
[M]-	200.09551	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe