CID 131853122

Ethyl 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoate

Structural Information

Molecular Formula
C9H10F7NO4
SMILES
CCOC(=O)CC(C[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H10F7NO4/c1-2-21-6(18)3-5(4-17(19)20)7(10,11)8(12,13)9(14,15)16/h5H,2-4H2,1H3
InChIKey
COCVUMHUMYGVPV-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

329.0498 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05708 162.1
[M+Na]+ 352.03902 170.6
[M-H]- 328.04252 165.9
[M+NH4]+ 347.08362 171.1
[M+K]+ 368.01296 170.2
[M+H-H2O]+ 312.04706 152.6
[M+HCOO]- 374.04800 178.4
[M+CH3COO]- 388.06365 201.1
[M+Na-2H]- 350.02447 162.4
[M]+ 329.04925 158.5
[M]- 329.05035 158.5
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.