CID 90282

1,1'-disulfanediyldiazepan-2-one

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₂S₂

SMILES

C1CCC(=O)N(CC1)SSN2CCCCCC2=O

InChI

InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2

InChIKey

LGBYJXBCVZKJBL-UHFFFAOYSA-N

Compound name

1-[(2-oxoazepan-1-yl)disulfanyl]azepan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 2090
Patents: 288.09662 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]+	289.10390	172.9
[M+Na]+	311.08584	173.9
[M-H]-	287.08934	176.4
[M+NH4]+	306.13044	182.6
[M+K]+	327.05978	175.5
[M+H-H2O]+	271.09388	164.7
[M+HCOO]-	333.09482	176.1
[M+CH3COO]-	347.11047	178.4
[M+Na-2H]-	309.07129	167.9
[M]+	288.09607	163.9
[M]-	288.09717	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe