CID 4159577

1-allyl-3,4,5-tribromopyrazole

Structural Information

Molecular Formula
C6H5Br3N2
SMILES
C=CCN1C(=C(C(=N1)Br)Br)Br
InChI
InChI=1S/C6H5Br3N2/c1-2-3-11-6(9)4(7)5(8)10-11/h2H,1,3H2
InChIKey
NITNUVUFMWIPFK-UHFFFAOYSA-N
Compound name
3,4,5-tribromo-1-prop-2-enylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.8003 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.80758 132.7
[M+Na]+ 364.78952 142.9
[M-H]- 340.79302 137.6
[M+NH4]+ 359.83412 148.2
[M+K]+ 380.76346 127.6
[M+H-H2O]+ 324.79756 147.9
[M+HCOO]- 386.79850 143.6
[M+CH3COO]- 400.81415 218.6
[M+Na-2H]- 362.77497 138.5
[M]+ 341.79975 174.2
[M]- 341.80085 174.2
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.