CID 70305

937-63-3

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OC(=S)Cl

InChI

InChI=1S/C8H7ClOS/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3

InChIKey

UNCAXIZUVRKBMN-UHFFFAOYSA-N

Compound name

O-(4-methylphenyl) chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 395
Patents: 185.99062 Da
Monoisotopic Mass: 3.8
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]+	186.99790	135.5
[M+Na]+	208.97984	149.5
[M+NH4]+	204.02444	145.5
[M+K]+	224.95378	140.2
[M-H]-	184.98334	138.3
[M+Na-2H]-	206.96529	142.6
[M]+	185.99007	139.1
[M]-	185.99117	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe