CID 69401506

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

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1=CC(=C(C=C1C#N)F)CC(=O)O
InChI
InChI=1S/C9H6FNO2/c10-8-3-6(5-11)1-2-7(8)4-9(12)13/h1-3H,4H2,(H,12,13)
InChIKey
VDBHEZPYTTTZRP-UHFFFAOYSA-N
Compound name
2-(4-cyano-2-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

179.03825 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04553 137.2
[M+Na]+ 202.02747 148.6
[M+NH4]+ 197.07207 140.9
[M+K]+ 218.00141 140.0
[M-H]- 178.03097 129.6
[M+Na-2H]- 200.01292 140.0
[M]+ 179.03770 135.7
[M]- 179.03880 135.7
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