CID 3009

Eflornithine

Structural Information

Molecular Formula

C₆H₁₂F₂N₂O₂

SMILES

C(CC(C(F)F)(C(=O)O)N)CN

InChI

InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)

InChIKey

VLCYCQAOQCDTCN-UHFFFAOYSA-N

Compound name

2,5-diamino-2-(difluoromethyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2667
References: 61302
Patents: 182.08669 Da
Monoisotopic Mass: -2.9
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]+	183.09397	137.3
[M+Na]+	205.07591	142.5
[M-H]-	181.07941	132.4
[M+NH4]+	200.12051	155.0
[M+K]+	221.04985	141.5
[M+H-H2O]+	165.08395	130.6
[M+HCOO]-	227.08489	155.3
[M+CH3COO]-	241.10054	183.7
[M+Na-2H]-	203.06136	139.0
[M]+	182.08614	130.7
[M]-	182.08724	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe