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]+ 243.06275 148.6
[M+Na]+ 265.04469 158.8
[M-H]- 241.04819 147.1
[M+NH4]+ 260.08929 164.2
[M+K]+ 281.01863 154.6
[M+H-H2O]+ 225.05273 134.7
[M+HCOO]- 287.05367 162.0
[M+CH3COO]- 301.06932 197.0
[M+Na-2H]- 263.03014 151.3
[M]+ 242.05492 141.1
[M]- 242.05602 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.