CID 139026820

2361658-52-6

Structural Information

Molecular Formula
C6H5F5O2
SMILES
C/C(=C\C(=O)O)/C(C(F)(F)F)(F)F
InChI
InChI=1S/C6H5F5O2/c1-3(2-4(12)13)5(7,8)6(9,10)11/h2H,1H3,(H,12,13)/b3-2+
InChIKey
AIMGIZANJZSIPW-NSCUHMNNSA-N
Compound name
(E)-4,4,5,5,5-pentafluoro-3-methylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.02097 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.02825 133.8
[M+Na]+ 227.01019 142.0
[M-H]- 203.01369 126.7
[M+NH4]+ 222.05479 151.9
[M+K]+ 242.98413 140.2
[M+H-H2O]+ 187.01823 126.3
[M+HCOO]- 249.01917 146.6
[M+CH3COO]- 263.03482 181.8
[M+Na-2H]- 224.99564 136.7
[M]+ 204.02042 125.7
[M]- 204.02152 125.7
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.