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]+ 245.04201 145.3
[M+Na]+ 267.02395 156.4
[M-H]- 243.02745 144.3
[M+NH4]+ 262.06855 160.9
[M+K]+ 282.99789 153.2
[M+H-H2O]+ 227.03199 131.6
[M+HCOO]- 289.03293 159.2
[M+CH3COO]- 303.04858 198.3
[M+Na-2H]- 265.00940 148.1
[M]+ 244.03418 139.3
[M]- 244.03528 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.