CID 2779735

423768-44-9

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C12H12N2O2/c1-9-10(8-15)7-13-14(9)11-3-5-12(16-2)6-4-11/h3-8H,1-2H3

InChIKey

SYBPJZRAGTVHTN-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-5-methylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 216.08987 Da
Monoisotopic Mass: 1.7
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]+	217.097146	145.6
[M+Na]+	239.079088	156.1
[M-H]-	215.082594	150.6
[M+NH4]+	234.123693	163.7
[M+K]+	255.053028	153.0
[M+H-H2O]+	199.087130	137.7
[M+HCOO]-	261.088071	169.5
[M+CH3COO]-	275.103721	187.9
[M+Na-2H]-	237.064536	150.1
[M]+	216.08932142	149.2
[M]-	216.09041858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe