CID 13667832

104291-39-6

Structural Information

Molecular Formula
C5H2F6O
SMILES
C(=C(C(F)(F)F)C(F)(F)F)C=O
InChI
InChI=1S/C5H2F6O/c6-4(7,8)3(1-2-12)5(9,10)11/h1-2H
InChIKey
YOMZNKQKFYQNPG-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-(trifluoromethyl)but-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

192.00098 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.00826 129.1
[M+Na]+ 214.99020 138.5
[M-H]- 190.99370 122.3
[M+NH4]+ 210.03480 148.5
[M+K]+ 230.96414 136.5
[M+H-H2O]+ 174.99824 120.7
[M+HCOO]- 236.99918 143.4
[M+CH3COO]- 251.01483 181.0
[M+Na-2H]- 212.97565 133.5
[M]+ 192.00043 120.3
[M]- 192.00153 120.3
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