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

20
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 133.3
[M+Na]+ 202.02747 144.5
[M-H]- 178.03097 136.0
[M+NH4]+ 197.07207 151.7
[M+K]+ 218.00141 142.2
[M+H-H2O]+ 162.03551 120.7
[M+HCOO]- 224.03645 153.1
[M+CH3COO]- 238.05210 193.1
[M+Na-2H]- 200.01292 138.1
[M]+ 179.03770 129.2
[M]- 179.03880 129.2
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