CID 2782571

261778-38-5

Structural Information

Molecular Formula
C12HF19N2O
SMILES
C1=C(N(N=C1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C12HF19N2O/c13-5(14,2-1-3(6(15,16)17)33(32-2)4(34)7(18,19)20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h1H
InChIKey
XRMVBFQAGFWDAX-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

549.9786 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.98588 206.6
[M+Na]+ 572.96782 217.5
[M-H]- 548.97132 190.7
[M+NH4]+ 568.01242 181.6
[M+K]+ 588.94176 212.9
[M+H-H2O]+ 532.97586 189.4
[M+HCOO]- 594.97680 192.0
[M+CH3COO]- 608.99245 242.8
[M+Na-2H]- 570.95327 206.8
[M]+ 549.97805 179.2
[M]- 549.97915 179.2
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.