CID 101129

65573-05-9

Structural Information

Molecular Formula

C₈H₁₄O₃S₂

SMILES

CCC(C)OC(=S)SC(=O)OCC

InChI

InChI=1S/C8H14O3S2/c1-4-6(3)11-8(12)13-7(9)10-5-2/h6H,4-5H2,1-3H3

InChIKey

CXOXIEFOOJUUFV-UHFFFAOYSA-N

Compound name

ethyl butan-2-yloxycarbothioylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.03844 Da
Monoisotopic Mass: 3.5
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]+	223.04572	147.9
[M+Na]+	245.02766	153.6
[M-H]-	221.03116	147.8
[M+NH4]+	240.07226	166.6
[M+K]+	261.00160	151.6
[M+H-H2O]+	205.03570	142.3
[M+HCOO]-	267.03664	157.4
[M+CH3COO]-	281.05229	185.8
[M+Na-2H]-	243.01311	145.1
[M]+	222.03789	153.2
[M]-	222.03899	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe