CID 46941361

Methyl 3-ethynyl-4-fluorobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

178.04301 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05029 133.4
[M+Na]+ 201.03223 144.8
[M-H]- 177.03573 134.9
[M+NH4]+ 196.07683 151.6
[M+K]+ 217.00617 141.3
[M+H-H2O]+ 161.04027 121.4
[M+HCOO]- 223.04121 150.8
[M+CH3COO]- 237.05686 189.2
[M+Na-2H]- 199.01768 137.2
[M]+ 178.04246 128.7
[M]- 178.04356 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