CID 3546441

1-benzyl-1h-pyrazole

Structural Information

Molecular Formula

C₁₀H₁₀N₂

SMILES

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

InChI

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

InChIKey

AKQAJYLKBCWJBV-UHFFFAOYSA-N

Compound name

1-benzylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1187
Patents: 158.0844 Da
Monoisotopic Mass: 1.8
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	131.4
[M+Na]+	181.073618	139.8
[M-H]-	157.077124	135.4
[M+NH4]+	176.118223	151.1
[M+K]+	197.047558	136.9
[M+H-H2O]+	141.081660	123.3
[M+HCOO]-	203.082601	155.4
[M+CH3COO]-	217.098251	145.2
[M+Na-2H]-	179.059066	139.1
[M]+	158.08385142	130.9
[M]-	158.08494858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe