CID 102191287

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

Structural Information

Molecular Formula
C10H9F7N2O2
SMILES
CCOC(=O)CC1=CC(=NN1)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H9F7N2O2/c1-2-21-7(20)4-5-3-6(19-18-5)8(11,12)9(13,14)10(15,16)17/h3H,2,4H2,1H3,(H,18,19)
InChIKey
GJBXBDJDLLPLPD-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

322.05524 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06252 162.2
[M+Na]+ 345.04446 171.0
[M-H]- 321.04796 153.5
[M+NH4]+ 340.08906 174.7
[M+K]+ 361.01840 167.4
[M+H-H2O]+ 305.05250 150.6
[M+HCOO]- 367.05344 170.4
[M+CH3COO]- 381.06909 201.9
[M+Na-2H]- 343.02991 164.1
[M]+ 322.05469 153.6
[M]- 322.05579 153.6
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.