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]+ 229.04709 142.9
[M+Na]+ 251.02903 154.1
[M-H]- 227.03253 141.9
[M+NH4]+ 246.07363 159.1
[M+K]+ 267.00297 150.3
[M+H-H2O]+ 211.03707 129.4
[M+HCOO]- 273.03801 156.6
[M+CH3COO]- 287.05366 196.5
[M+Na-2H]- 249.01448 145.6
[M]+ 228.03926 135.6
[M]- 228.04036 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