CID 90282

23847-08-7

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

4
Annotation Hits: 3
References: 1935
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]+	289.103896	172.9
[M+Na]+	311.085838	173.9
[M-H]-	287.089344	176.4
[M+NH4]+	306.130443	182.6
[M+K]+	327.059778	175.5
[M+H-H2O]+	271.093880	164.7
[M+HCOO]-	333.094821	176.1
[M+CH3COO]-	347.110471	178.4
[M+Na-2H]-	309.071286	167.9
[M]+	288.09607142	163.9
[M]-	288.09716858	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe