CID 54594164

2-chloro-5-(methanesulfinylmethyl)aniline

Structural Information

Molecular Formula

C₈H₁₀ClNOS

SMILES

CS(=O)CC1=CC(=C(C=C1)Cl)N

InChI

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

InChIKey

PAFVCKQHHQUIBA-UHFFFAOYSA-N

Compound name

2-chloro-5-(methylsulfinylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.01717 Da
Monoisotopic Mass: 1.2
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]+	204.024446	138.3
[M+Na]+	226.006388	147.8
[M-H]-	202.009894	142.2
[M+NH4]+	221.050993	158.7
[M+K]+	241.980328	143.1
[M+H-H2O]+	186.014430	133.9
[M+HCOO]-	248.015371	153.0
[M+CH3COO]-	262.031021	184.4
[M+Na-2H]-	223.991836	140.0
[M]+	203.01662142	141.0
[M]-	203.01771858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.