CID 121271126

Methyl 4-ethynyl-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C11H7F3O2
SMILES
COC(=O)C1=CC(=C(C=C1)C#C)C(F)(F)F
InChI
InChI=1S/C11H7F3O2/c1-3-7-4-5-8(10(15)16-2)6-9(7)11(12,13)14/h1,4-6H,2H3
InChIKey
VAYQWVQJEQSUOG-UHFFFAOYSA-N
Compound name
methyl 4-ethynyl-3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.03981 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.047086 142.9
[M+Na]+ 251.029028 154.1
[M-H]- 227.032534 141.9
[M+NH4]+ 246.073633 159.1
[M+K]+ 267.002968 150.3
[M+H-H2O]+ 211.037070 129.4
[M+HCOO]- 273.038011 156.6
[M+CH3COO]- 287.053661 196.5
[M+Na-2H]- 249.014476 145.6
[M]+ 228.03926142 135.6
[M]- 228.04035858 135.6
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