CID 369332

Nsc641086

Structural Information

Molecular Formula

C₅H₁₀ClNO₂S

SMILES

C(CCl)NC(=O)SCCO

InChI

InChI=1S/C5H10ClNO2S/c6-1-2-7-5(9)10-4-3-8/h8H,1-4H2,(H,7,9)

InChIKey

FRGRBTVTBPOAIY-UHFFFAOYSA-N

Compound name

S-(2-hydroxyethyl) N-(2-chloroethyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.01208 Da
Monoisotopic Mass: 0.4
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]+	184.019356	135.5
[M+Na]+	206.001298	142.4
[M-H]-	182.004804	134.6
[M+NH4]+	201.045903	155.8
[M+K]+	221.975238	139.0
[M+H-H2O]+	166.009340	131.6
[M+HCOO]-	228.010281	148.7
[M+CH3COO]-	242.025931	176.5
[M+Na-2H]-	203.986746	137.8
[M]+	183.01153142	138.7
[M]-	183.01262858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.