CID 658697

Ethyl 3-methyl-5-(nonafluorobutyl)-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C11H9F9N2O2
SMILES
CCOC(=O)C1=C(NN=C1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C11H9F9N2O2/c1-3-24-7(23)5-4(2)21-22-6(5)8(12,13)9(14,15)10(16,17)11(18,19)20/h3H2,1-2H3,(H,21,22)
InChIKey
UXYZBNZRCWCUCV-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

372.05203 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05931 171.7
[M+Na]+ 395.04125 181.3
[M-H]- 371.04475 161.3
[M+NH4]+ 390.08585 182.3
[M+K]+ 411.01519 177.4
[M+H-H2O]+ 355.04929 159.3
[M+HCOO]- 417.05023 175.9
[M+CH3COO]- 431.06588 212.4
[M+Na-2H]- 393.02670 172.7
[M]+ 372.05148 160.2
[M]- 372.05258 160.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.