CID 15430492

222720-87-8

Structural Information

Molecular Formula

C₁₁H₁₁BrN₂

SMILES

C1=CN(N=C1)CC2=CC=C(C=C2)CBr

InChI

InChI=1S/C11H11BrN2/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,8-9H2

InChIKey

GNQFFRYCCDZFJK-UHFFFAOYSA-N

Compound name

1-[[4-(bromomethyl)phenyl]methyl]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 250.01056 Da
Monoisotopic Mass: 2.3
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]+	251.01784	147.1
[M+Na]+	272.99978	159.1
[M-H]-	249.00328	153.9
[M+NH4]+	268.04438	167.2
[M+K]+	288.97372	147.8
[M+H-H2O]+	233.00782	145.8
[M+HCOO]-	295.00876	168.4
[M+CH3COO]-	309.02441	162.0
[M+Na-2H]-	270.98523	154.5
[M]+	250.01001	166.1
[M]-	250.01111	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe