CID 20228

Nsc 84320

Structural Information

Molecular Formula
C13H17ClFNO2
SMILES
C1=CC(=CC=C1CCC(=O)O)N(CCF)CCCl
InChI
InChI=1S/C13H17ClFNO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-2,4-5H,3,6-10H2,(H,17,18)
InChIKey
ISVOODOMMXJJJL-UHFFFAOYSA-N
Compound name
3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.09317 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10045 159.4
[M+Na]+ 296.08239 169.8
[M+NH4]+ 291.12699 166.2
[M+K]+ 312.05633 163.3
[M-H]- 272.08589 159.7
[M+Na-2H]- 294.06784 164.2
[M]+ 273.09262 161.0
[M]- 273.09372 161.0
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.