CID 45088467

745771-82-8

Structural Information

Molecular Formula

C₈H₁₆N₂O

SMILES

C1CN(CCOC1)C2CNC2

InChI

InChI=1S/C8H16N2O/c1-2-10(3-5-11-4-1)8-6-9-7-8/h8-9H,1-7H2

InChIKey

DYIJBWJWQJAHRH-UHFFFAOYSA-N

Compound name

4-(azetidin-3-yl)-1,4-oxazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 156.12627 Da
Monoisotopic Mass: -0.3
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]+	157.13355	128.7
[M+Na]+	179.11549	130.2
[M-H]-	155.11899	131.5
[M+NH4]+	174.16009	137.3
[M+K]+	195.08943	135.3
[M+H-H2O]+	139.12353	116.8
[M+HCOO]-	201.12447	142.4
[M+CH3COO]-	215.14012	178.3
[M+Na-2H]-	177.10094	134.1
[M]+	156.12572	127.8
[M]-	156.12682	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe