CID 130534861

2-ethynyl-5-fluorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

164.02736 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.034636 130.9
[M+Na]+ 187.016578 142.2
[M-H]- 163.020084 131.3
[M+NH4]+ 182.061183 148.8
[M+K]+ 202.990518 138.2
[M+H-H2O]+ 147.024620 119.3
[M+HCOO]- 209.025561 147.1
[M+CH3COO]- 223.041211 184.7
[M+Na-2H]- 185.002026 134.6
[M]+ 164.02681142 124.2
[M]- 164.02790858 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