CID 10655146

2247106-82-5

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

CN1C=C(C=N1)C2=CC=CC(=C2)C=O

InChI

InChI=1S/C11H10N2O/c1-13-7-11(6-12-13)10-4-2-3-9(5-10)8-14/h2-8H,1H3

InChIKey

JMMVYZMDDGBVAW-UHFFFAOYSA-N

Compound name

3-(1-methylpyrazol-4-yl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 186.07932 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]+	187.086596	138.1
[M+Na]+	209.068538	148.2
[M-H]-	185.072044	142.9
[M+NH4]+	204.113143	157.2
[M+K]+	225.042478	144.9
[M+H-H2O]+	169.076580	130.3
[M+HCOO]-	231.077521	162.1
[M+CH3COO]-	245.093171	181.7
[M+Na-2H]-	207.053986	143.8
[M]+	186.07877142	139.5
[M]-	186.07986858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe