CID 83325

Acetic acid, trichloro-, 2-mercaptoethyl ester

Structural Information

Molecular Formula

C₄H₅Cl₃O₂S

SMILES

C(CS)OC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C4H5Cl3O2S/c5-4(6,7)3(8)9-1-2-10/h10H,1-2H2

InChIKey

YBDZCJFRDQTUCI-UHFFFAOYSA-N

Compound name

2-sulfanylethyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 221.90758 Da
Monoisotopic Mass: 2.3
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]+	222.91486	137.3
[M+Na]+	244.89680	146.2
[M-H]-	220.90030	137.3
[M+NH4]+	239.94140	157.4
[M+K]+	260.87074	142.3
[M+H-H2O]+	204.90484	136.2
[M+HCOO]-	266.90578	139.8
[M+CH3COO]-	280.92143	182.3
[M+Na-2H]-	242.88225	139.5
[M]+	221.90703	142.6
[M]-	221.90813	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe