CID 12035664

5-chloro-3-(chloromethyl)-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C5H6Cl2N2
SMILES
CN1C(=CC(=N1)CCl)Cl
InChI
InChI=1S/C5H6Cl2N2/c1-9-5(7)2-4(3-6)8-9/h2H,3H2,1H3
InChIKey
VIYVHOHOCBLPMU-UHFFFAOYSA-N
Compound name
5-chloro-3-(chloromethyl)-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

163.9908 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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