CID 197805

4252-38-4

Structural Information

Molecular Formula
C13H15ClFNO3
SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)N(CCF)CCCl
InChI
InChI=1S/C13H15ClFNO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)
InChIKey
BGUDHXALTNCDIJ-UHFFFAOYSA-N
Compound name
3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.07245 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07973 161.2
[M+Na]+ 310.06167 170.7
[M+NH4]+ 305.10627 166.9
[M+K]+ 326.03561 165.5
[M-H]- 286.06517 160.4
[M+Na-2H]- 308.04712 165.0
[M]+ 287.07190 162.2
[M]- 287.07300 162.2
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

No patent data available for this compound.