CID 29937816

102808-00-4

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

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

InChI

InChI=1S/C11H10N2O/c14-9-11-6-7-12-13(11)8-10-4-2-1-3-5-10/h1-7,9H,8H2

InChIKey

QVFOGVWPMHSDGJ-UHFFFAOYSA-N

Compound name

2-benzylpyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 186.07932 Da
Monoisotopic Mass: 1.6
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]+	187.08660	138.3
[M+Na]+	209.06854	147.4
[M-H]-	185.07204	142.6
[M+NH4]+	204.11314	157.0
[M+K]+	225.04248	144.1
[M+H-H2O]+	169.07658	130.2
[M+HCOO]-	231.07752	162.3
[M+CH3COO]-	245.09317	180.6
[M+Na-2H]-	207.05399	144.7
[M]+	186.07877	139.2
[M]-	186.07987	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe