CID 52937073

Microdiplactone

Structural Information

Molecular Formula

C₁₁H₂₁NO₂

SMILES

CCCC1COC(=O)CCN1CCC

InChI

InChI=1S/C11H21NO2/c1-3-5-10-9-14-11(13)6-8-12(10)7-4-2/h10H,3-9H2,1-2H3

InChIKey

RAKAYJBOINMECV-UHFFFAOYSA-N

Compound name

3,4-dipropyl-1,4-oxazepan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 199.15723 Da
Monoisotopic Mass: 2.1
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]+	200.164506	140.6
[M+Na]+	222.146448	144.3
[M-H]-	198.149954	143.6
[M+NH4]+	217.191053	156.2
[M+K]+	238.120388	148.2
[M+H-H2O]+	182.154490	134.1
[M+HCOO]-	244.155431	157.9
[M+CH3COO]-	258.171081	188.0
[M+Na-2H]-	220.131896	144.3
[M]+	199.15668142	137.7
[M]-	199.15777858	137.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.