CID 2738283

Dtxsid001020728

Structural Information

Molecular Formula

C₁₁H₈ClF₄NO₃

SMILES

C1=CC(=CC(=C1)Cl)CNC(=O)C(C(C(=O)O)(F)F)(F)F

InChI

InChI=1S/C11H8ClF4NO3/c12-7-3-1-2-6(4-7)5-17-8(18)10(13,14)11(15,16)9(19)20/h1-4H,5H2,(H,17,18)(H,19,20)

InChIKey

ROWVCMHQAVXBKO-UHFFFAOYSA-N

Compound name

4-[(3-chlorophenyl)methylamino]-2,2,3,3-tetrafluoro-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 313.01288 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.020156	158.1
[M+Na]+	336.002098	166.0
[M-H]-	312.005604	155.4
[M+NH4]+	331.046703	172.3
[M+K]+	351.976038	161.4
[M+H-H2O]+	296.010140	150.2
[M+HCOO]-	358.011081	168.8
[M+CH3COO]-	372.026731	201.8
[M+Na-2H]-	333.987546	161.2
[M]+	313.01233142	154.4
[M]-	313.01342858	154.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.