CID 2803798

Cds1_000578

Structural Information

Molecular Formula

C₁₅H₁₄ClNO₂S

SMILES

C1C2=C(C(=CC(=C2)Cl)CSC3=CC=CC=C3N)OCO1

InChI

InChI=1S/C15H14ClNO2S/c16-12-5-10-7-18-9-19-15(10)11(6-12)8-20-14-4-2-1-3-13(14)17/h1-6H,7-9,17H2

InChIKey

AZADNLUYPRNATB-UHFFFAOYSA-N

Compound name

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 307.04337 Da
Monoisotopic Mass: 3.4
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]+	308.050646	166.7
[M+Na]+	330.032588	175.4
[M-H]-	306.036094	175.1
[M+NH4]+	325.077193	181.1
[M+K]+	346.006528	171.5
[M+H-H2O]+	290.040630	160.3
[M+HCOO]-	352.041571	177.4
[M+CH3COO]-	366.057221	178.3
[M+Na-2H]-	328.018036	171.2
[M]+	307.04282142	170.1
[M]-	307.04391858	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe