CID 19744223

4-bromo-5-chloro-1,3-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C5H6BrClN2
SMILES
CC1=NN(C(=C1Br)Cl)C
InChI
InChI=1S/C5H6BrClN2/c1-3-4(6)5(7)9(2)8-3/h1-2H3
InChIKey
QKIJYRSHMYOVEV-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-1,3-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

207.94029 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.947566 130.7
[M+Na]+ 230.929508 146.8
[M-H]- 206.933014 135.5
[M+NH4]+ 225.974113 154.2
[M+K]+ 246.903448 134.9
[M+H-H2O]+ 190.937550 131.4
[M+HCOO]- 252.938491 147.9
[M+CH3COO]- 266.954141 182.7
[M+Na-2H]- 228.914956 137.4
[M]+ 207.93974142 152.0
[M]- 207.94083858 152.0
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

patents stripe