CID 8867

Einecs 246-805-2

Structural Information

Molecular Formula

C₅H₁₀OS₂

SMILES

CCC(C)OC(=S)S

InChI

InChI=1S/C5H10OS2/c1-3-4(2)6-5(7)8/h4H,3H2,1-2H3,(H,7,8)

InChIKey

WQIPONAWDJJUPQ-UHFFFAOYSA-N

Compound name

butan-2-yloxymethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 59
Patents: 150.0173 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]+	151.02458	127.9
[M+Na]+	173.00652	135.0
[M-H]-	149.01002	128.4
[M+NH4]+	168.05112	149.7
[M+K]+	188.98046	133.2
[M+H-H2O]+	133.01456	123.0
[M+HCOO]-	195.01550	138.7
[M+CH3COO]-	209.03115	175.3
[M+Na-2H]-	170.99197	127.1
[M]+	150.01675	130.9
[M]-	150.01785	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe