CID 127019058

4-ethynyl-3-fluorobenzoic acid

Structural Information

Molecular Formula
C9H5FO2
SMILES
C#CC1=C(C=C(C=C1)C(=O)O)F
InChI
InChI=1S/C9H5FO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h1,3-5H,(H,11,12)
InChIKey
JAUFNXVOUWCYNW-UHFFFAOYSA-N
Compound name
4-ethynyl-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

164.02736 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03464 132.8
[M+Na]+ 187.01658 144.9
[M+NH4]+ 182.06118 136.7
[M+K]+ 202.99052 136.3
[M-H]- 163.02008 124.6
[M+Na-2H]- 185.00203 135.5
[M]+ 164.02681 131.3
[M]- 164.02791 131.3
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

patents stripe