CID 13382040

O-tert-butyl s-methyl carbonodithioate

Structural Information

Molecular Formula

C₆H₁₂OS₂

SMILES

CC(C)(C)OC(=S)SC

InChI

InChI=1S/C6H12OS2/c1-6(2,3)7-5(8)9-4/h1-4H3

InChIKey

NDAODPXVRRYGPB-UHFFFAOYSA-N

Compound name

O-tert-butyl methylsulfanylmethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 164.03296 Da
Monoisotopic Mass: 2.6
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]+	165.04024	133.4
[M+Na]+	187.02218	140.9
[M-H]-	163.02568	133.9
[M+NH4]+	182.06678	154.9
[M+K]+	202.99612	138.7
[M+H-H2O]+	147.03022	128.8
[M+HCOO]-	209.03116	143.6
[M+CH3COO]-	223.04681	176.3
[M+Na-2H]-	185.00763	133.8
[M]+	164.03241	136.7
[M]-	164.03351	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe