CID 7018550

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

Structural Information

Molecular Formula

C₄H₄Cl₂N₂

SMILES

C1=C(C=NN1CCl)Cl

InChI

InChI=1S/C4H4Cl2N2/c5-3-8-2-4(6)1-7-8/h1-2H,3H2

InChIKey

LXKMEOQFIAJJHC-UHFFFAOYSA-N

Compound name

4-chloro-1-(chloromethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 149.97516 Da
Monoisotopic Mass: 1.5
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]+	150.98244	124.3
[M+Na]+	172.96438	135.5
[M-H]-	148.96788	124.6
[M+NH4]+	168.00898	145.8
[M+K]+	188.93832	131.6
[M+H-H2O]+	132.97242	118.6
[M+HCOO]-	194.97336	138.4
[M+CH3COO]-	208.98901	171.9
[M+Na-2H]-	170.94983	130.4
[M]+	149.97461	126.6
[M]-	149.97571	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe