CID 11819305

4-benzyl-1h-pyrazole hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₀N₂

SMILES

C1=CC=C(C=C1)CC2=CNN=C2

InChI

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

InChIKey

DLHAWERXBUJHNY-UHFFFAOYSA-N

Compound name

4-benzyl-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 305
Patents: 158.0844 Da
Monoisotopic Mass: 2.1
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]+	159.091676	131.9
[M+Na]+	181.073618	139.9
[M-H]-	157.077124	134.6
[M+NH4]+	176.118223	150.9
[M+K]+	197.047558	136.1
[M+H-H2O]+	141.081660	124.1
[M+HCOO]-	203.082601	154.4
[M+CH3COO]-	217.098251	145.1
[M+Na-2H]-	179.059066	139.2
[M]+	158.08385142	129.6
[M]-	158.08494858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe