CID 125472166

Ethyl [5-(heptafluoropropyl)-1-methyl-1h-pyrazol-3-yl]acetate

Structural Information

Molecular Formula
C11H11F7N2O2
SMILES
CCOC(=O)CC1=NN(C(=C1)C(C(C(F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(20(2)19-6)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3
InChIKey
YKRCJHNYACIIBC-UHFFFAOYSA-N
Compound name
ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

336.07086 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07814 166.5
[M+Na]+ 359.06008 176.2
[M-H]- 335.06358 159.3
[M+NH4]+ 354.10468 179.4
[M+K]+ 375.03402 173.2
[M+H-H2O]+ 319.06812 154.8
[M+HCOO]- 381.06906 175.8
[M+CH3COO]- 395.08471 208.6
[M+Na-2H]- 357.04553 167.7
[M]+ 336.07031 160.4
[M]- 336.07141 160.4
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.