CID 71328270

91508-85-9

Structural Information

Molecular Formula
C12H8F7NO
SMILES
C1=CC=C(C=C1)C(=O)C=C(C(C(C(F)(F)F)(F)F)(F)F)N
InChI
InChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(20)6-8(21)7-4-2-1-3-5-7/h1-6H,20H2
InChIKey
IHCLZKZPCHZYNE-UHFFFAOYSA-N
Compound name
3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

315.0494 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05668 161.2
[M+Na]+ 338.03862 168.3
[M-H]- 314.04212 155.2
[M+NH4]+ 333.08322 174.4
[M+K]+ 354.01256 163.9
[M+H-H2O]+ 298.04666 149.8
[M+HCOO]- 360.04760 171.4
[M+CH3COO]- 374.06325 206.1
[M+Na-2H]- 336.02407 162.9
[M]+ 315.04885 148.5
[M]- 315.04995 148.5
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.