CID 55301719

4-chloro-5-(chloromethyl)-1-methyl-1h-pyrazole

Structural Information

Molecular Formula

C₅H₆Cl₂N₂

SMILES

CN1C(=C(C=N1)Cl)CCl

InChI

InChI=1S/C5H6Cl2N2/c1-9-5(2-6)4(7)3-8-9/h3H,2H2,1H3

InChIKey

GTGZOCWLUXFNDB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 163.9908 Da
Monoisotopic Mass: 1.3
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]+	164.99808	128.6
[M+Na]+	186.98002	140.4
[M-H]-	162.98352	129.2
[M+NH4]+	182.02462	150.0
[M+K]+	202.95396	136.2
[M+H-H2O]+	146.98806	123.1
[M+HCOO]-	208.98900	142.4
[M+CH3COO]-	223.00465	175.9
[M+Na-2H]-	184.96547	133.6
[M]+	163.99025	131.7
[M]-	163.99135	131.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.