CID 83401

13393-56-1

Structural Information

Molecular Formula

C₉H₁₆N₂O₂S₄

SMILES

CN(C)C(=S)SC(C(=O)OC)SC(=S)N(C)C

InChI

InChI=1S/C9H16N2O2S4/c1-10(2)8(14)16-7(6(12)13-5)17-9(15)11(3)4/h7H,1-5H3

InChIKey

JBYHBIUXSCRTHZ-UHFFFAOYSA-N

Compound name

methyl 2,2-bis(dimethylcarbamothioylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 312.00946 Da
Monoisotopic Mass: 2.4
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]+	313.01674	169.3
[M+Na]+	334.99868	171.2
[M-H]-	311.00218	168.4
[M+NH4]+	330.04328	182.7
[M+K]+	350.97262	165.4
[M+H-H2O]+	295.00672	160.9
[M+HCOO]-	357.00766	166.0
[M+CH3COO]-	371.02331	212.8
[M+Na-2H]-	332.98413	165.2
[M]+	312.00891	169.3
[M]-	312.01001	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe