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 161.5
[M+Na]+ 310.06167 167.8
[M-H]- 286.06517 163.4
[M+NH4]+ 305.10627 177.5
[M+K]+ 326.03561 164.2
[M+H-H2O]+ 270.06971 154.7
[M+HCOO]- 332.07065 178.4
[M+CH3COO]- 346.08630 202.7
[M+Na-2H]- 308.04712 162.6
[M]+ 287.07190 164.6
[M]- 287.07300 164.6
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.