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

22
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 130.9
[M+Na]+ 187.01658 142.2
[M-H]- 163.02008 131.3
[M+NH4]+ 182.06118 148.8
[M+K]+ 202.99052 138.2
[M+H-H2O]+ 147.02462 119.3
[M+HCOO]- 209.02556 147.1
[M+CH3COO]- 223.04121 184.7
[M+Na-2H]- 185.00203 134.6
[M]+ 164.02681 124.2
[M]- 164.02791 124.2
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