CID 15613838

Tert-butyl heptafluorobutanoate

Structural Information

Molecular Formula
C8H9F7O2
SMILES
CC(C)(C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H9F7O2/c1-5(2,3)17-4(16)6(9,10)7(11,12)8(13,14)15/h1-3H3
InChIKey
JPVACFHILHDRGX-UHFFFAOYSA-N
Compound name
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

270.04907 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05635 148.7
[M+Na]+ 293.03829 157.3
[M-H]- 269.04179 140.8
[M+NH4]+ 288.08289 164.9
[M+K]+ 309.01223 156.3
[M+H-H2O]+ 253.04633 139.8
[M+HCOO]- 315.04727 157.9
[M+CH3COO]- 329.06292 197.0
[M+Na-2H]- 291.02374 153.1
[M]+ 270.04852 140.3
[M]- 270.04962 140.3
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