CID 90308

Dibutyl 2,2'-dithiodiacetate

Structural Information

Molecular Formula

C₁₂H₂₂O₄S₂

SMILES

CCCCOC(=O)CSSCC(=O)OCCCC

InChI

InChI=1S/C12H22O4S2/c1-3-5-7-15-11(13)9-17-18-10-12(14)16-8-6-4-2/h3-10H2,1-2H3

InChIKey

RUKRYLBUAIGWQI-UHFFFAOYSA-N

Compound name

butyl 2-[(2-butoxy-2-oxoethyl)disulfanyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 294.09595 Da
Monoisotopic Mass: 3.3
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]+	295.10323	167.7
[M+Na]+	317.08517	171.6
[M-H]-	293.08867	166.6
[M+NH4]+	312.12977	183.4
[M+K]+	333.05911	168.6
[M+H-H2O]+	277.09321	161.0
[M+HCOO]-	339.09415	177.4
[M+CH3COO]-	353.10980	199.8
[M+Na-2H]-	315.07062	164.4
[M]+	294.09540	176.6
[M]-	294.09650	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe