CID 53420711

Ethyl 3-[3-(trifluoromethyl)phenyl]prop-2-ynoate

Structural Information

Molecular Formula
C12H9F3O2
SMILES
CCOC(=O)C#CC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H9F3O2/c1-2-17-11(16)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-5,8H,2H2,1H3
InChIKey
PFSQMVYWLYJUMQ-UHFFFAOYSA-N
Compound name
ethyl 3-[3-(trifluoromethyl)phenyl]prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.05547 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.062746 148.6
[M+Na]+ 265.044688 158.8
[M-H]- 241.048194 147.1
[M+NH4]+ 260.089293 164.2
[M+K]+ 281.018628 154.6
[M+H-H2O]+ 225.052730 134.7
[M+HCOO]- 287.053671 162.0
[M+CH3COO]- 301.069321 197.0
[M+Na-2H]- 263.030136 151.3
[M]+ 242.05492142 141.1
[M]- 242.05601858 141.1
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.