CID 37555

Brn 2206122

Structural Information

Molecular Formula

C₈H₁₆O₂S₂

SMILES

CC(SC)SC(=O)OC(C)(C)C

InChI

InChI=1S/C8H16O2S2/c1-6(11-5)12-7(9)10-8(2,3)4/h6H,1-5H3

InChIKey

FEZILGMTUQMZHI-UHFFFAOYSA-N

Compound name

tert-butyl 1-methylsulfanylethylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.05917 Da
Monoisotopic Mass: 3.2
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]+	209.06645	145.5
[M+Na]+	231.04839	151.7
[M-H]-	207.05189	145.6
[M+NH4]+	226.09299	165.2
[M+K]+	247.02233	149.9
[M+H-H2O]+	191.05643	140.4
[M+HCOO]-	253.05737	154.4
[M+CH3COO]-	267.07302	184.9
[M+Na-2H]-	229.03384	144.4
[M]+	208.05862	150.4
[M]-	208.05972	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe