CID 4084871

(3e)-1,1,1-trifluoro-4-phenylbut-3-en-2-one

Structural Information

Molecular Formula
C10H7F3O
SMILES
C1=CC=C(C=C1)C=CC(=O)C(F)(F)F
InChI
InChI=1S/C10H7F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7H
InChIKey
ADEYYFREIBSWFP-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-phenylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

110
Patents

200.0449 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05218 137.7
[M+Na]+ 223.03412 145.8
[M-H]- 199.03762 137.4
[M+NH4]+ 218.07872 156.7
[M+K]+ 239.00806 142.5
[M+H-H2O]+ 183.04216 129.8
[M+HCOO]- 245.04310 156.8
[M+CH3COO]- 259.05875 182.7
[M+Na-2H]- 221.01957 143.0
[M]+ 200.04435 133.2
[M]- 200.04545 133.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe