CID 138990981

2309474-90-4

Structural Information

Molecular Formula

C₈H₁₀ClNOS

SMILES

CS(=N)(=O)C1=CC=CC(=C1)CCl

InChI

InChI=1S/C8H10ClNOS/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5,10H,6H2,1H3

InChIKey

UDDCJPVXCYZIBZ-UHFFFAOYSA-N

Compound name

[3-(chloromethyl)phenyl]-imino-methyl-oxo-lambda6-sulfane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.01717 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]+	204.024446	138.9
[M+Na]+	226.006388	148.5
[M-H]-	202.009894	143.3
[M+NH4]+	221.050993	159.5
[M+K]+	241.980328	143.5
[M+H-H2O]+	186.014430	134.6
[M+HCOO]-	248.015371	153.9
[M+CH3COO]-	262.031021	182.6
[M+Na-2H]-	223.991836	144.1
[M]+	203.01662142	141.6
[M]-	203.01771858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.