CID 89179

3,5-dimethyl-1-phenyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₂H₁₂N₂O

SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)C=O

InChI

InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

InChIKey

VOMRTQQGXWPTJK-UHFFFAOYSA-N

Compound name

3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 115
Patents: 200.09496 Da
Monoisotopic Mass: 2.4
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	142.4
[M+Na]+	223.08418	153.0
[M-H]-	199.08768	147.4
[M+NH4]+	218.12878	161.3
[M+K]+	239.05812	149.5
[M+H-H2O]+	183.09222	134.7
[M+HCOO]-	245.09316	166.1
[M+CH3COO]-	259.10881	185.9
[M+Na-2H]-	221.06963	146.9
[M]+	200.09441	144.6
[M]-	200.09551	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe