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]+ 304.891976 142.3
[M+Na]+ 326.873918 155.9
[M-H]- 302.877424 151.1
[M+NH4]+ 321.918523 161.5
[M+K]+ 342.847858 142.9
[M+H-H2O]+ 286.881960 150.6
[M+HCOO]- 348.882901 160.6
[M+CH3COO]- 362.898551 157.9
[M+Na-2H]- 324.859366 149.3
[M]+ 303.88415142 179.3
[M]- 303.88524858 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.