CID 137964019

Tert-butyl 5-fluoro-5-(iodomethyl)-7-oxo-6-oxa-2-azaspiro[3.4]octane-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₇FINO₄

SMILES

CC(C)(C)OC(=O)N1CC2(C1)CC(=O)OC2(CI)F

InChI

InChI=1S/C12H17FINO4/c1-10(2,3)19-9(17)15-6-11(7-15)4-8(16)18-12(11,13)5-14/h4-7H2,1-3H3

InChIKey

PFANRAQQNPFEDG-UHFFFAOYSA-N

Compound name

tert-butyl 5-fluoro-5-(iodomethyl)-7-oxo-6-oxa-2-azaspiro[3.4]octane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 385.01862 Da
Monoisotopic Mass: 2.0
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]+	386.025896	164.4
[M+Na]+	408.007838	164.1
[M-H]-	384.011344	161.6
[M+NH4]+	403.052443	173.3
[M+K]+	423.981778	172.4
[M+H-H2O]+	368.015880	152.7
[M+HCOO]-	430.016821	174.6
[M+CH3COO]-	444.032471	205.4
[M+Na-2H]-	405.993286	156.8
[M]+	385.01807142	171.1
[M]-	385.01916858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.