CID 4416282

5-benzyl-1h-pyrazole

Structural Information

Molecular Formula

C₁₀H₁₀N₂

SMILES

C1=CC=C(C=C1)CC2=CC=NN2

InChI

InChI=1S/C10H10N2/c1-2-4-9(5-3-1)8-10-6-7-11-12-10/h1-7H,8H2,(H,11,12)

InChIKey

KTFGWHSLIOZEKH-UHFFFAOYSA-N

Compound name

5-benzyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 480
Patents: 158.0844 Da
Monoisotopic Mass: 2.2
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]+	159.09168	133.5
[M+Na]+	181.07362	147.3
[M+NH4]+	176.11822	142.5
[M+K]+	197.04756	141.6
[M-H]-	157.07712	136.6
[M+Na-2H]-	179.05907	142.9
[M]+	158.08385	136.3
[M]-	158.08495	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe