CID 130718364

2803856-88-2

Structural Information

Molecular Formula

C₅H₆BrClN₂

SMILES

CN1C(=C(C=N1)CCl)Br

InChI

InChI=1S/C5H6BrClN2/c1-9-5(6)4(2-7)3-8-9/h3H,2H2,1H3

InChIKey

PDUKBDDEVFXGSQ-UHFFFAOYSA-N

Compound name

5-bromo-4-(chloromethyl)-1-methylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 207.94029 Da
Monoisotopic Mass: 1.6
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]+	208.947566	131.3
[M+Na]+	230.929508	146.5
[M-H]-	206.933014	135.7
[M+NH4]+	225.974113	154.4
[M+K]+	246.903448	134.6
[M+H-H2O]+	190.937550	131.6
[M+HCOO]-	252.938491	148.5
[M+CH3COO]-	266.954141	181.6
[M+Na-2H]-	228.914956	138.6
[M]+	207.93974142	152.3
[M]-	207.94083858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe