CID 96614

Pyruvic acid, 3-(p-(bis-(2-fluoroethyl)amino)phenyl)-

Structural Information

Molecular Formula
C13H15F2NO3
SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)N(CCF)CCF
InChI
InChI=1S/C13H15F2NO3/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
FKGIXUVBZGIBIJ-UHFFFAOYSA-N
Compound name
3-[4-[bis(2-fluoroethyl)amino]phenyl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.102 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10928 159.3
[M+Na]+ 294.09122 164.7
[M-H]- 270.09472 159.7
[M+NH4]+ 289.13582 174.8
[M+K]+ 310.06516 162.8
[M+H-H2O]+ 254.09926 150.5
[M+HCOO]- 316.10020 179.5
[M+CH3COO]- 330.11585 201.8
[M+Na-2H]- 292.07667 160.0
[M]+ 271.10145 158.9
[M]- 271.10255 158.9
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.