CID 28791433

91136-84-4

Structural Information

Molecular Formula
C11H9F3O2
SMILES
C/C(=C\C(=O)O)/C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H9F3O2/c1-7(6-10(15)16)8-2-4-9(5-3-8)11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6+
InChIKey
FTSHJZABYZAUAG-VOTSOKGWSA-N
Compound name
(E)-3-[4-(trifluoromethyl)phenyl]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

230.05547 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06275 145.1
[M+Na]+ 253.04469 153.0
[M-H]- 229.04819 143.7
[M+NH4]+ 248.08929 162.4
[M+K]+ 269.01863 149.6
[M+H-H2O]+ 213.05273 137.4
[M+HCOO]- 275.05367 161.6
[M+CH3COO]- 289.06932 187.1
[M+Na-2H]- 251.03014 147.6
[M]+ 230.05492 140.2
[M]- 230.05602 140.2
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