CID 2774948

54864-78-7

Structural Information

Molecular Formula
C12H7F7N2
SMILES
C1=CC=C(C=C1)C2=NNC(=C2)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H7F7N2/c13-10(14,11(15,16)12(17,18)19)9-6-8(20-21-9)7-4-2-1-3-5-7/h1-6H,(H,20,21)
InChIKey
JZKFJUIBEKMWRF-UHFFFAOYSA-N
Compound name
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

312.04974 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05702 160.9
[M+Na]+ 335.03896 170.4
[M-H]- 311.04246 155.3
[M+NH4]+ 330.08356 173.5
[M+K]+ 351.01290 164.3
[M+H-H2O]+ 295.04700 148.1
[M+HCOO]- 357.04794 170.1
[M+CH3COO]- 371.06359 200.3
[M+Na-2H]- 333.02441 164.6
[M]+ 312.04919 149.5
[M]- 312.05029 149.5
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.