CID 12770299

82633-48-5

Structural Information

Molecular Formula
C7H4BrF7N2
SMILES
CC1=C(C(=NN1)C(C(C(F)(F)F)(F)F)(F)F)Br
InChI
InChI=1S/C7H4BrF7N2/c1-2-3(8)4(17-16-2)5(9,10)6(11,12)7(13,14)15/h1H3,(H,16,17)
InChIKey
WDDUCRITVXHQAD-UHFFFAOYSA-N
Compound name
4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

327.9446 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.95188 165.3
[M+Na]+ 350.93382 179.4
[M-H]- 326.93732 160.5
[M+NH4]+ 345.97842 181.8
[M+K]+ 366.90776 166.4
[M+H-H2O]+ 310.94186 160.4
[M+HCOO]- 372.94280 173.2
[M+CH3COO]- 386.95845 200.4
[M+Na-2H]- 348.91927 168.7
[M]+ 327.94405 173.0
[M]- 327.94515 173.0
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.