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]+ 342.807576 132.7
[M+Na]+ 364.789518 142.9
[M-H]- 340.793024 137.6
[M+NH4]+ 359.834123 148.2
[M+K]+ 380.763458 127.6
[M+H-H2O]+ 324.797560 147.9
[M+HCOO]- 386.798501 143.6
[M+CH3COO]- 400.814151 218.6
[M+Na-2H]- 362.774966 138.5
[M]+ 341.79975142 174.2
[M]- 341.80084858 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.