CID 154814322

Methyl 2-ethynyl-6-fluorobenzoate

Structural Information

Molecular Formula
C10H7FO2
SMILES
COC(=O)C1=C(C=CC=C1F)C#C
InChI
InChI=1S/C10H7FO2/c1-3-7-5-4-6-8(11)9(7)10(12)13-2/h1,4-6H,2H3
InChIKey
ALDGLNAULODBFO-UHFFFAOYSA-N
Compound name
methyl 2-ethynyl-6-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

178.04301 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.050286 133.4
[M+Na]+ 201.032228 144.8
[M-H]- 177.035734 134.9
[M+NH4]+ 196.076833 151.6
[M+K]+ 217.006168 141.3
[M+H-H2O]+ 161.040270 121.4
[M+HCOO]- 223.041211 150.8
[M+CH3COO]- 237.056861 189.2
[M+Na-2H]- 199.017676 137.2
[M]+ 178.04246142 128.7
[M]- 178.04355858 128.7
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