CID 13382040

37527-08-5

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: 9
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]+	165.040236	133.4
[M+Na]+	187.022178	140.9
[M-H]-	163.025684	133.9
[M+NH4]+	182.066783	154.9
[M+K]+	202.996118	138.7
[M+H-H2O]+	147.030220	128.8
[M+HCOO]-	209.031161	143.6
[M+CH3COO]-	223.046811	176.3
[M+Na-2H]-	185.007626	133.8
[M]+	164.03241142	136.7
[M]-	164.03350858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe