CID 79367250

2-(3-cyanophenyl)-2-fluoroacetic acid

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1=CC(=CC(=C1)C(C(=O)O)F)C#N
InChI
InChI=1S/C9H6FNO2/c10-8(9(12)13)7-3-1-2-6(4-7)5-11/h1-4,8H,(H,12,13)
InChIKey
ULIYRDLQGIWOLI-UHFFFAOYSA-N
Compound name
2-(3-cyanophenyl)-2-fluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

179.03825 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.045526 136.5
[M+Na]+ 202.027468 146.1
[M-H]- 178.030974 137.5
[M+NH4]+ 197.072073 153.7
[M+K]+ 218.001408 143.3
[M+H-H2O]+ 162.035510 123.8
[M+HCOO]- 224.036451 153.9
[M+CH3COO]- 238.052101 191.1
[M+Na-2H]- 200.012916 140.1
[M]+ 179.03770142 129.7
[M]- 179.03879858 129.7
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