CID 17965941

Methyl 4-cyano-3-fluorobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
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 133.3
[M+Na]+ 202.027468 144.5
[M-H]- 178.030974 136.0
[M+NH4]+ 197.072073 151.7
[M+K]+ 218.001408 142.2
[M+H-H2O]+ 162.035510 120.7
[M+HCOO]- 224.036451 153.1
[M+CH3COO]- 238.052101 193.1
[M+Na-2H]- 200.012916 138.1
[M]+ 179.03770142 129.2
[M]- 179.03879858 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