CID 536604

Carbonic acid, dithio-, o,s-diisopropyl ester

Structural Information

Molecular Formula

C₇H₁₄OS₂

SMILES

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

InChI

InChI=1S/C7H14OS2/c1-5(2)8-7(9)10-6(3)4/h5-6H,1-4H3

InChIKey

HSNHLHNSJCYPNU-UHFFFAOYSA-N

Compound name

O-propan-2-yl propan-2-ylsulfanylmethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 578
Patents: 178.04861 Da
Monoisotopic Mass: 3.3
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]+	179.055886	136.7
[M+Na]+	201.037828	142.7
[M-H]-	177.041334	136.8
[M+NH4]+	196.082433	157.3
[M+K]+	217.011768	140.8
[M+H-H2O]+	161.045870	131.5
[M+HCOO]-	223.046811	145.8
[M+CH3COO]-	237.062461	181.4
[M+Na-2H]-	199.023276	134.0
[M]+	178.04806142	139.7
[M]-	178.04915858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe