CID 14598

1212-39-1

Structural Information

Molecular Formula
C12H16FNO2
SMILES
COC(=O)CCC1=CC(=CC=C1)NCCF
InChI
InChI=1S/C12H16FNO2/c1-16-12(15)6-5-10-3-2-4-11(9-10)14-8-7-13/h2-4,9,14H,5-8H2,1H3
InChIKey
ZZLUNCQRUALNFR-UHFFFAOYSA-N
Compound name
methyl 3-[3-(2-fluoroethylamino)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.1165 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.12378 150.0
[M+Na]+ 248.10572 156.2
[M-H]- 224.10922 151.9
[M+NH4]+ 243.15032 167.9
[M+K]+ 264.07966 154.0
[M+H-H2O]+ 208.11376 142.4
[M+HCOO]- 270.11470 173.2
[M+CH3COO]- 284.13035 192.4
[M+Na-2H]- 246.09117 154.3
[M]+ 225.11595 150.9
[M]- 225.11705 150.9
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

No patent data available for this compound.