CID 4712269

4-bromo-1-(2-bromoethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H6Br2N2
SMILES
C1=C(C=NN1CCBr)Br
InChI
InChI=1S/C5H6Br2N2/c6-1-2-9-4-5(7)3-8-9/h3-4H,1-2H2
InChIKey
XJVRVRLVPRSAAK-UHFFFAOYSA-N
Compound name
4-bromo-1-(2-bromoethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

251.88977 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.89705 129.4
[M+Na]+ 274.87899 141.9
[M-H]- 250.88249 134.6
[M+NH4]+ 269.92359 149.8
[M+K]+ 290.85293 127.4
[M+H-H2O]+ 234.88703 137.5
[M+HCOO]- 296.88797 146.1
[M+CH3COO]- 310.90362 195.9
[M+Na-2H]- 272.86444 137.7
[M]+ 251.88922 163.9
[M]- 251.89032 163.9
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

patents stripe