CID 57451653

1-[(3-bromophenyl)methyl]-1h-pyrazole

Structural Information

Molecular Formula

C₁₀H₉BrN₂

SMILES

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

InChI

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

InChIKey

RXAVSUHRVOXVKQ-UHFFFAOYSA-N

Compound name

1-[(3-bromophenyl)methyl]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 235.9949 Da
Monoisotopic Mass: 2.5
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]+	237.00218	147.3
[M+Na]+	258.98412	152.0
[M+NH4]+	254.02872	152.6
[M+K]+	274.95806	152.0
[M-H]-	234.98762	149.0
[M+Na-2H]-	256.96957	152.8
[M]+	235.99435	147.3
[M]-	235.99545	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe