CID 37141

Crotonophenone, 3'-fluoro-4'-methoxy-4,4,4-trifluoro-3-trifluoromethyl-

Structural Information

Molecular Formula
C12H7F7O2
SMILES
COC1=C(C=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F)F
InChI
InChI=1S/C12H7F7O2/c1-21-9-3-2-6(4-7(9)13)8(20)5-10(11(14,15)16)12(17,18)19/h2-5H,1H3
InChIKey
HWQNDBCKRDATIX-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.03342 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04070 182.3
[M+Na]+ 339.02264 185.5
[M+NH4]+ 334.06724 182.7
[M+K]+ 354.99658 182.0
[M-H]- 315.02614 174.5
[M+Na-2H]- 337.00809 180.7
[M]+ 316.03287 180.1
[M]- 316.03397 180.1
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.