CID 194061

2,3-dimercapto-1-propanol tributyrate

Structural Information

Molecular Formula

C₁₅H₂₆O₄S₂

SMILES

CCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC

InChI

InChI=1S/C15H26O4S2/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

InChIKey

NHBKXEKEPDILRR-UHFFFAOYSA-N

Compound name

2,3-bis(butanoylsulfanyl)propyl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1511
Patents: 334.12726 Da
Monoisotopic Mass: 3.5
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]+	335.13454	180.2
[M+Na]+	357.11648	185.1
[M+NH4]+	352.16108	184.9
[M+K]+	373.09042	177.7
[M-H]-	333.11998	177.0
[M+Na-2H]-	355.10193	178.0
[M]+	334.12671	180.5
[M]-	334.12781	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe