CID 2782447

4,5,5-trifluoropent-4-enoic acid

Structural Information

Molecular Formula
C5H5F3O2
SMILES
C(CC(=O)O)C(=C(F)F)F
InChI
InChI=1S/C5H5F3O2/c6-3(5(7)8)1-2-4(9)10/h1-2H2,(H,9,10)
InChIKey
YWHZHTHRRXAUFQ-UHFFFAOYSA-N
Compound name
4,5,5-trifluoropent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

154.02417 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03145 125.9
[M+Na]+ 177.01339 133.1
[M-H]- 153.01689 121.0
[M+NH4]+ 172.05799 145.9
[M+K]+ 192.98733 132.1
[M+H-H2O]+ 137.02143 119.1
[M+HCOO]- 199.02237 143.2
[M+CH3COO]- 213.03802 173.8
[M+Na-2H]- 174.99884 127.5
[M]+ 154.02362 120.6
[M]- 154.02472 120.6
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