CID 5252373

3-(4-fluorophenyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C9H5FO2
SMILES
C1=CC(=CC=C1C#CC(=O)O)F
InChI
InChI=1S/C9H5FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
InChIKey
YFYQXNQRGCVMRV-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

164.02736 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.034636 132.4
[M+Na]+ 187.016578 143.1
[M-H]- 163.020084 132.5
[M+NH4]+ 182.061183 150.2
[M+K]+ 202.990518 138.9
[M+H-H2O]+ 147.024620 120.6
[M+HCOO]- 209.025561 148.6
[M+CH3COO]- 223.041211 182.4
[M+Na-2H]- 185.002026 136.7
[M]+ 164.02681142 125.2
[M]- 164.02790858 125.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe