CID 62989035

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

Structural Information

Molecular Formula

C₉H₁₈N₂O

SMILES

C1CN(CCOC1)C2CCNC2

InChI

InChI=1S/C9H18N2O/c1-4-11(5-7-12-6-1)9-2-3-10-8-9/h9-10H,1-8H2

InChIKey

JWNIOYJWUQZHDS-UHFFFAOYSA-N

Compound name

4-pyrrolidin-3-yl-1,4-oxazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 170.1419 Da
Monoisotopic Mass: 0.0
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]+	171.149176	136.3
[M+Na]+	193.131118	137.8
[M-H]-	169.134624	138.9
[M+NH4]+	188.175723	151.5
[M+K]+	209.105058	140.0
[M+H-H2O]+	153.139160	127.6
[M+HCOO]-	215.140101	150.4
[M+CH3COO]-	229.155751	146.2
[M+Na-2H]-	191.116566	139.1
[M]+	170.14135142	125.4
[M]-	170.14244858	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe