CID 4448031

Dithiocarbonic acid s-tert-butyl ester o-ethyl ester

Structural Information

Molecular Formula

C₇H₁₄OS₂

SMILES

CCOC(=S)SC(C)(C)C

InChI

InChI=1S/C7H14OS2/c1-5-8-6(9)10-7(2,3)4/h5H2,1-4H3

InChIKey

JXKVUPGRPRPKIO-UHFFFAOYSA-N

Compound name

O-ethyl tert-butylsulfanylmethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 178.04861 Da
Monoisotopic Mass: 3.0
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]+	179.05589	137.7
[M+Na]+	201.03783	144.8
[M-H]-	177.04133	138.1
[M+NH4]+	196.08243	158.7
[M+K]+	217.01177	142.4
[M+H-H2O]+	161.04587	132.9
[M+HCOO]-	223.04681	147.6
[M+CH3COO]-	237.06246	179.3
[M+Na-2H]-	199.02328	137.7
[M]+	178.04806	141.3
[M]-	178.04916	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe