CID 9644

Ethyl heptafluorobutyrate

Structural Information

Molecular Formula
C6H5F7O2
SMILES
CCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
InChIKey
JVHJRIQPDBCRRE-UHFFFAOYSA-N
Compound name
ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

958
Patents

242.01778 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.025056 140.6
[M+Na]+ 265.006998 149.6
[M-H]- 241.010504 132.5
[M+NH4]+ 260.051603 157.8
[M+K]+ 280.980938 148.5
[M+H-H2O]+ 225.015040 131.3
[M+HCOO]- 287.015981 151.9
[M+CH3COO]- 301.031631 191.1
[M+Na-2H]- 262.992446 144.8
[M]+ 242.01723142 132.3
[M]- 242.01832858 132.3
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

patents stripe