CID 71744202

Methyl 2-cyano-6-fluorobenzoate

Structural Information

Molecular Formula
C9H6FNO2
SMILES
COC(=O)C1=C(C=CC=C1F)C#N
InChI
InChI=1S/C9H6FNO2/c1-13-9(12)8-6(5-11)3-2-4-7(8)10/h2-4H,1H3
InChIKey
TXKFIBYLMLSSBI-UHFFFAOYSA-N
Compound name
methyl 2-cyano-6-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 136.9
[M+Na]+ 202.02747 148.7
[M+NH4]+ 197.07207 140.9
[M+K]+ 218.00141 139.8
[M-H]- 178.03097 129.7
[M+Na-2H]- 200.01292 140.2
[M]+ 179.03770 135.6
[M]- 179.03880 135.6
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

patents stripe