CID 70464

999-72-4

Structural Information

Molecular Formula

C₈H₁₆N₂O₂S₂

SMILES

CNC(=O)CCSSCCC(=O)NC

InChI

InChI=1S/C8H16N2O2S2/c1-9-7(11)3-5-13-14-6-4-8(12)10-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)

InChIKey

QUHFFYTTZGTUQQ-UHFFFAOYSA-N

Compound name

N-methyl-3-[[3-(methylamino)-3-oxopropyl]disulfanyl]propanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 99
Patents: 236.06532 Da
Monoisotopic Mass: -0.6
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]+	237.072596	151.4
[M+Na]+	259.054538	155.4
[M-H]-	235.058044	150.5
[M+NH4]+	254.099143	168.5
[M+K]+	275.028478	151.8
[M+H-H2O]+	219.062580	144.4
[M+HCOO]-	281.063521	163.2
[M+CH3COO]-	295.079171	193.9
[M+Na-2H]-	257.039986	150.4
[M]+	236.06477142	154.1
[M]-	236.06586858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe