CID 795473

436086-89-4

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

COC1=C(C=C(C=C1)C=O)CN2C=CC=N2

InChI

InChI=1S/C12H12N2O2/c1-16-12-4-3-10(9-15)7-11(12)8-14-6-2-5-13-14/h2-7,9H,8H2,1H3

InChIKey

KLYOPVOHCSPLEG-UHFFFAOYSA-N

Compound name

4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.08987 Da
Monoisotopic Mass: 1.3
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	145.9
[M+Na]+	239.079088	155.4
[M-H]-	215.082594	150.4
[M+NH4]+	234.123693	163.6
[M+K]+	255.053028	152.3
[M+H-H2O]+	199.087130	137.6
[M+HCOO]-	261.088071	169.7
[M+CH3COO]-	275.103721	186.8
[M+Na-2H]-	237.064536	151.0
[M]+	216.08932142	149.0
[M]-	216.09041858	149.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.