CID 177800378

Methyl 5-ethynyl-2-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C11H7F3O3
SMILES
COC(=O)C1=C(C=CC(=C1)C#C)OC(F)(F)F
InChI
InChI=1S/C11H7F3O3/c1-3-7-4-5-9(17-11(12,13)14)8(6-7)10(15)16-2/h1,4-6H,2H3
InChIKey
BYYBUJOMBBNSDG-UHFFFAOYSA-N
Compound name
methyl 5-ethynyl-2-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.03473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.042006 145.3
[M+Na]+ 267.023948 156.4
[M-H]- 243.027454 144.3
[M+NH4]+ 262.068553 160.9
[M+K]+ 282.997888 153.2
[M+H-H2O]+ 227.031990 131.6
[M+HCOO]- 289.032931 159.2
[M+CH3COO]- 303.048581 198.3
[M+Na-2H]- 265.009396 148.1
[M]+ 244.03418142 139.3
[M]- 244.03527858 139.3
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.