CID 86605101

O-(1-chloroethyl) s-methyl carbonothioate

Structural Information

Molecular Formula

C₄H₇ClO₂S

SMILES

CC(OC(=O)SC)Cl

InChI

InChI=1S/C4H7ClO2S/c1-3(5)7-4(6)8-2/h3H,1-2H3

InChIKey

RFKBXYVXTHLYNT-UHFFFAOYSA-N

Compound name

1-chloroethyl methylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 153.98553 Da
Monoisotopic Mass: 2.2
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	134.5
[M-H]-	152.97825	127.1
[M+NH4]+	172.01935	148.6
[M+K]+	192.94869	133.0
[M+H-H2O]+	136.98279	122.8
[M+HCOO]-	198.98373	139.2
[M+CH3COO]-	212.99938	172.3
[M+Na-2H]-	174.96020	128.0
[M]+	153.98498	131.1
[M]-	153.98608	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe