CID 37138

35443-96-0

Structural Information

Molecular Formula
C14H12F6O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C=C(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14H12F6O4/c1-22-9-4-7(5-10(23-2)12(9)24-3)8(21)6-11(13(15,16)17)14(18,19)20/h4-6H,1-3H3
InChIKey
NMQKOYCTFZZJEN-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-(trifluoromethyl)-1-(3,4,5-trimethoxyphenyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.06396 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07124 171.6
[M+Na]+ 381.05318 180.8
[M-H]- 357.05668 168.0
[M+NH4]+ 376.09778 184.7
[M+K]+ 397.02712 178.2
[M+H-H2O]+ 341.06122 160.9
[M+HCOO]- 403.06216 184.2
[M+CH3COO]- 417.07781 213.4
[M+Na-2H]- 379.03863 171.3
[M]+ 358.06341 168.8
[M]- 358.06451 168.8
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.