CID 15815

Defoliant 713

Structural Information

Molecular Formula

C₆H₁₀O₂S₅

SMILES

CCOC(=S)SSSC(=S)OCC

InChI

InChI=1S/C6H10O2S5/c1-3-7-5(9)11-13-12-6(10)8-4-2/h3-4H2,1-2H3

InChIKey

XXYGYFJCOAIEEK-UHFFFAOYSA-N

Compound name

O-ethyl (ethoxycarbothioyltrisulfanyl)methanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 273.92844 Da
Monoisotopic Mass: 3.7
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]+	274.93572	161.3
[M+Na]+	296.91766	165.9
[M-H]-	272.92116	157.3
[M+NH4]+	291.96226	174.7
[M+K]+	312.89160	155.4
[M+H-H2O]+	256.92570	154.2
[M+HCOO]-	318.92664	153.0
[M+CH3COO]-	332.94229	196.6
[M+Na-2H]-	294.90311	158.7
[M]+	273.92789	157.5
[M]-	273.92899	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe