CID 14653

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

Structural Information

Molecular Formula
C13H18ClFN2O2
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)N(CCF)CCCl
InChI
InChI=1S/C13H18ClFN2O2/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
GOVSJKZCEOJJLF-UHFFFAOYSA-N
Compound name
2-amino-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1041 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11138 165.2
[M+Na]+ 311.09332 170.3
[M-H]- 287.09682 166.3
[M+NH4]+ 306.13792 180.6
[M+K]+ 327.06726 166.5
[M+H-H2O]+ 271.10136 158.1
[M+HCOO]- 333.10230 182.0
[M+CH3COO]- 347.11795 206.0
[M+Na-2H]- 309.07877 165.3
[M]+ 288.10355 165.7
[M]- 288.10465 165.7
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.