CID 474233

S-[2,3-bis(acetylsulfanyl)propyl] ethanethioate

Structural Information

Molecular Formula

C₉H₁₄O₃S₃

SMILES

CC(=O)SCC(CSC(=O)C)SC(=O)C

InChI

InChI=1S/C9H14O3S3/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

InChIKey

NBUSQAAQIQWLMN-UHFFFAOYSA-N

Compound name

S-[2,3-bis(acetylsulfanyl)propyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.0105 Da
Monoisotopic Mass: 1.6
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]+	267.01778	156.7
[M+Na]+	288.99972	161.0
[M-H]-	265.00322	155.3
[M+NH4]+	284.04432	172.7
[M+K]+	304.97366	156.4
[M+H-H2O]+	249.00776	150.5
[M+HCOO]-	311.00870	158.6
[M+CH3COO]-	325.02435	194.8
[M+Na-2H]-	286.98517	151.9
[M]+	266.00995	160.2
[M]-	266.01105	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe