CID 152101789

2-(4-ethynyl-2-fluorophenyl)acetic acid

Structural Information

Molecular Formula
C10H7FO2
SMILES
C#CC1=CC(=C(C=C1)CC(=O)O)F
InChI
InChI=1S/C10H7FO2/c1-2-7-3-4-8(6-10(12)13)9(11)5-7/h1,3-5H,6H2,(H,12,13)
InChIKey
VBKBFQFANROPFV-UHFFFAOYSA-N
Compound name
2-(4-ethynyl-2-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.04301 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05029 134.9
[M+Na]+ 201.03223 145.9
[M-H]- 177.03573 135.2
[M+NH4]+ 196.07683 152.4
[M+K]+ 217.00617 141.6
[M+H-H2O]+ 161.04027 123.2
[M+HCOO]- 223.04121 150.9
[M+CH3COO]- 237.05686 187.4
[M+Na-2H]- 199.01768 138.2
[M]+ 178.04246 128.6
[M]- 178.04356 128.6
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

No patent data available for this compound.