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]+ 180.04553 136.5
[M+Na]+ 202.02747 146.1
[M-H]- 178.03097 137.5
[M+NH4]+ 197.07207 153.7
[M+K]+ 218.00141 143.3
[M+H-H2O]+ 162.03551 123.8
[M+HCOO]- 224.03645 153.9
[M+CH3COO]- 238.05210 191.1
[M+Na-2H]- 200.01292 140.1
[M]+ 179.03770 129.7
[M]- 179.03880 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