CID 97053225

1-benzyl-3-bromo-1h-pyrazole

Structural Information

Molecular Formula

C₁₀H₉BrN₂

SMILES

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

InChI

InChI=1S/C10H9BrN2/c11-10-6-7-13(12-10)8-9-4-2-1-3-5-9/h1-7H,8H2

InChIKey

QVZIWRVCENAKLV-UHFFFAOYSA-N

Compound name

1-benzyl-3-bromopyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 235.9949 Da
Monoisotopic Mass: 2.9
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]+	237.002176	142.5
[M+Na]+	258.984118	155.0
[M-H]-	234.987624	149.5
[M+NH4]+	254.028723	163.2
[M+K]+	274.958058	143.8
[M+H-H2O]+	218.992160	141.5
[M+HCOO]-	280.993101	164.2
[M+CH3COO]-	295.008751	157.9
[M+Na-2H]-	256.969566	150.5
[M]+	235.99435142	161.2
[M]-	235.99544858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe