CID 167421382

5-bromo-4-ethynyl-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H5BrN2
SMILES
CN1C(=C(C=N1)C#C)Br
InChI
InChI=1S/C6H5BrN2/c1-3-5-4-8-9(2)6(5)7/h1,4H,2H3
InChIKey
MLGWHWAHELALCG-UHFFFAOYSA-N
Compound name
5-bromo-4-ethynyl-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.96361 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.970886 123.4
[M+Na]+ 206.952828 139.1
[M-H]- 182.956334 125.0
[M+NH4]+ 201.997433 143.8
[M+K]+ 222.926768 128.1
[M+H-H2O]+ 166.960870 116.7
[M+HCOO]- 228.961811 141.5
[M+CH3COO]- 242.977461 187.6
[M+Na-2H]- 204.938276 130.0
[M]+ 183.96306142 135.5
[M]- 183.96415858 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.