CID 54315016

Ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate

Structural Information

Molecular Formula
C12H11F3O2
SMILES
CCOC(=O)C=C(C1=CC=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H11F3O2/c1-2-17-11(16)8-10(12(13,14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey
SNOHGJYJJUSAKS-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

244.07112 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07840 150.5
[M+Na]+ 267.06034 157.5
[M-H]- 243.06384 149.9
[M+NH4]+ 262.10494 167.7
[M+K]+ 283.03428 154.8
[M+H-H2O]+ 227.06838 142.1
[M+HCOO]- 289.06932 168.3
[M+CH3COO]- 303.08497 190.9
[M+Na-2H]- 265.04579 153.6
[M]+ 244.07057 147.5
[M]- 244.07167 147.5
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

patents stripe