CID 146049877

4-bromo-3-ethynyl-1-methyl-1h-pyrazole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.96361 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.97089 123.4
[M+Na]+ 206.95283 139.1
[M-H]- 182.95633 125.0
[M+NH4]+ 201.99743 143.8
[M+K]+ 222.92677 128.1
[M+H-H2O]+ 166.96087 116.7
[M+HCOO]- 228.96181 141.5
[M+CH3COO]- 242.97746 187.6
[M+Na-2H]- 204.93828 130.0
[M]+ 183.96306 135.5
[M]- 183.96416 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.