CID 114692431

3,5-dibromo-1-[(furan-2-yl)methyl]-1h-pyrazole

Structural Information

Molecular Formula
C8H6Br2N2O
SMILES
C1=COC(=C1)CN2C(=CC(=N2)Br)Br
InChI
InChI=1S/C8H6Br2N2O/c9-7-4-8(10)12(11-7)5-6-2-1-3-13-6/h1-4H,5H2
InChIKey
JRRXIICNDCQCOE-UHFFFAOYSA-N
Compound name
3,5-dibromo-1-(furan-2-ylmethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.8847 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.89198 142.3
[M+Na]+ 326.87392 155.9
[M-H]- 302.87742 151.1
[M+NH4]+ 321.91852 161.5
[M+K]+ 342.84786 142.9
[M+H-H2O]+ 286.88196 150.6
[M+HCOO]- 348.88290 160.6
[M+CH3COO]- 362.89855 157.9
[M+Na-2H]- 324.85937 149.3
[M]+ 303.88415 179.3
[M]- 303.88525 179.3
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.