CID 20249

3-(p-(bis(2-fluoroethyl)amino)phenyl)alanine

Structural Information

Molecular Formula
C13H18F2N2O2
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)N(CCF)CCF
InChI
InChI=1S/C13H18F2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKey
IQLKPDQPLGAXJF-UHFFFAOYSA-N
Compound name
2-amino-3-[4-[bis(2-fluoroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.13364 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14092 162.2
[M+Na]+ 295.12286 166.5
[M-H]- 271.12636 162.0
[M+NH4]+ 290.16746 177.2
[M+K]+ 311.09680 164.3
[M+H-H2O]+ 255.13090 153.0
[M+HCOO]- 317.13184 182.3
[M+CH3COO]- 331.14749 205.0
[M+Na-2H]- 293.10831 162.0
[M]+ 272.13309 159.3
[M]- 272.13419 159.3
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.