CID 640703

3-chloro-2-(methylsulfanyl)aniline

Structural Information

Molecular Formula

SMILES

CSC1=C(C=CC=C1Cl)N

InChI

InChI=1S/C7H8ClNS/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3

InChIKey

WYILPFRFCVIKAK-UHFFFAOYSA-N

Compound name

3-chloro-2-methylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 173.00659 Da
Monoisotopic Mass: 2.4
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]+	174.01387	132.0
[M+Na]+	195.99581	145.8
[M+NH4]+	191.04041	142.5
[M+K]+	211.96975	136.3
[M-H]-	171.99931	135.9
[M+Na-2H]-	193.98126	139.3
[M]+	173.00604	135.9
[M]-	173.00714	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe