CID 45158916

1-boc-3-fluoro-4-pyrrolidinone

Structural Information

Molecular Formula

C₉H₁₄FNO₃

SMILES

CC(C)(C)OC(=O)N1CC(C(=O)C1)F

InChI

InChI=1S/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3

InChIKey

HPHVNLXMQXEDFX-UHFFFAOYSA-N

Compound name

tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 203.09576 Da
Monoisotopic Mass: 1.1
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]+	204.10304	142.6
[M+Na]+	226.08498	150.6
[M-H]-	202.08848	143.8
[M+NH4]+	221.12958	162.7
[M+K]+	242.05892	150.2
[M+H-H2O]+	186.09302	136.8
[M+HCOO]-	248.09396	161.2
[M+CH3COO]-	262.10961	183.2
[M+Na-2H]-	224.07043	144.5
[M]+	203.09521	142.1
[M]-	203.09631	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe