CID 45144

Acetic acid, mercapto-, 2-chloroethyl ester

Structural Information

Molecular Formula

C₄H₇ClO₂S

SMILES

C(CCl)OC(=O)CS

InChI

InChI=1S/C4H7ClO2S/c5-1-2-7-4(6)3-8/h8H,1-3H2

InChIKey

WXQHDEXEROWAAQ-UHFFFAOYSA-N

Compound name

2-chloroethyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 153.98553 Da
Monoisotopic Mass: 1.0
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]+	154.99281	126.0
[M+Na]+	176.97475	134.7
[M-H]-	152.97825	126.9
[M+NH4]+	172.01935	148.5
[M+K]+	192.94869	132.7
[M+H-H2O]+	136.98279	122.7
[M+HCOO]-	198.98373	140.1
[M+CH3COO]-	212.99938	172.2
[M+Na-2H]-	174.96020	129.0
[M]+	153.98498	131.7
[M]-	153.98608	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe