CID 5373244

(e)-4-(2-trifluoromethyl-phenyl)-but-3-en-2-one

Structural Information

Molecular Formula
C11H9F3O
SMILES
CC(=O)/C=C/C1=CC=CC=C1C(F)(F)F
InChI
InChI=1S/C11H9F3O/c1-8(15)6-7-9-4-2-3-5-10(9)11(12,13)14/h2-7H,1H3/b7-6+
InChIKey
DNMFDFHJWALWGN-VOTSOKGWSA-N
Compound name
(E)-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

214.06055 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.06783 141.6
[M+Na]+ 237.04977 150.2
[M-H]- 213.05327 141.5
[M+NH4]+ 232.09437 160.4
[M+K]+ 253.02371 146.7
[M+H-H2O]+ 197.05781 133.7
[M+HCOO]- 259.05875 160.4
[M+CH3COO]- 273.07440 186.8
[M+Na-2H]- 235.03522 145.7
[M]+ 214.06000 137.8
[M]- 214.06110 137.8
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

patents stripe