CID 67230662

644982-11-6

Structural Information

Molecular Formula

C₁₄H₂₂FNO₅

SMILES

CCOC(=O)C1CCN(CC(C1=O)F)C(=O)OC(C)(C)C

InChI

InChI=1S/C14H22FNO5/c1-5-20-12(18)9-6-7-16(8-10(15)11(9)17)13(19)21-14(2,3)4/h9-10H,5-8H2,1-4H3

InChIKey

IEZXSYJMFZQSFB-UHFFFAOYSA-N

Compound name

1-O-tert-butyl 4-O-ethyl 6-fluoro-5-oxoazepane-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 303.1482 Da
Monoisotopic Mass: 1.9
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]+	304.155476	157.7
[M+Na]+	326.137418	161.8
[M-H]-	302.140924	159.6
[M+NH4]+	321.182023	170.9
[M+K]+	342.111358	166.7
[M+H-H2O]+	286.145460	151.1
[M+HCOO]-	348.146401	172.0
[M+CH3COO]-	362.162051	204.0
[M+Na-2H]-	324.122866	157.5
[M]+	303.14765142	155.8
[M]-	303.14874858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe