CID 57930

2-buten-1-one, 1,1'-p-phenylenebis(4,4,4-trifluoro-3-trifluoromethyl-

Structural Information

Molecular Formula
C16H6F12O2
SMILES
C1=CC(=CC=C1C(=O)C=C(C(F)(F)F)C(F)(F)F)C(=O)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H6F12O2/c17-13(18,19)11(14(20,21)22)5-9(29)7-1-2-8(4-3-7)10(30)6-12(15(23,24)25)16(26,27)28/h1-6H
InChIKey
GRSGIVXJQSIXLR-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-(trifluoromethyl)-1-[4-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoyl]phenyl]but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0176 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.02488 184.5
[M+Na]+ 481.00682 184.5
[M+NH4]+ 476.05142 183.3
[M+K]+ 496.98076 183.0
[M-H]- 457.01032 179.1
[M+Na-2H]- 478.99227 182.4
[M]+ 458.01705 182.7
[M]- 458.01815 182.7
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.