CID 3650094

1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C11H7BrF4N2
SMILES
CC1=CC(=NN1C2=C(C(=C(C(=C2F)F)Br)F)F)C
InChI
InChI=1S/C11H7BrF4N2/c1-4-3-5(2)18(17-4)11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3
InChIKey
WMLCBPHIPJNNDM-UHFFFAOYSA-N
Compound name
1-(4-bromo-2,3,5,6-tetrafluorophenyl)-3,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.97287 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.98015 160.8
[M+Na]+ 344.96209 177.9
[M-H]- 320.96559 164.5
[M+NH4]+ 340.00669 179.4
[M+K]+ 360.93603 164.4
[M+H-H2O]+ 304.97013 156.9
[M+HCOO]- 366.97107 177.8
[M+CH3COO]- 380.98672 206.2
[M+Na-2H]- 342.94754 161.3
[M]+ 321.97232 177.4
[M]- 321.97342 177.4
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.