CID 168254690

5-bromo-3-(chloromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₄H₄BrClN₂

SMILES

C1=C(NN=C1Br)CCl

InChI

InChI=1S/C4H4BrClN2/c5-4-1-3(2-6)7-8-4/h1H,2H2,(H,7,8)

InChIKey

BYPLKLVUGXYQOS-UHFFFAOYSA-N

Compound name

3-bromo-5-(chloromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 193.92464 Da
Monoisotopic Mass: 1.7
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]+	194.93192	128.1
[M+Na]+	216.91386	142.4
[M-H]-	192.91736	130.9
[M+NH4]+	211.95846	150.7
[M+K]+	232.88780	129.9
[M+H-H2O]+	176.92190	128.5
[M+HCOO]-	238.92284	144.2
[M+CH3COO]-	252.93849	175.3
[M+Na-2H]-	214.89931	136.0
[M]+	193.92409	146.6
[M]-	193.92519	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe