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 187.2
[M+Na]+ 481.00682 195.6
[M-H]- 457.01032 176.4
[M+NH4]+ 476.05142 195.2
[M+K]+ 496.98076 189.9
[M+H-H2O]+ 441.01486 172.6
[M+HCOO]- 503.01580 188.0
[M+CH3COO]- 517.03145 228.2
[M+Na-2H]- 478.99227 183.6
[M]+ 458.01705 169.2
[M]- 458.01815 169.2
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.