CID 361295

Nsc624236

Structural Information

Molecular Formula

C₁₃H₁₃NOS

SMILES

COC1=CC=C(C=C1)SC2=CC=CC=C2N

InChI

InChI=1S/C13H13NOS/c1-15-10-6-8-11(9-7-10)16-13-5-3-2-4-12(13)14/h2-9H,14H2,1H3

InChIKey

GOFIVGKYPDTCDE-UHFFFAOYSA-N

Compound name

2-(4-methoxyphenyl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 231.0718 Da
Monoisotopic Mass: 3.3
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]+	232.07908	148.9
[M+Na]+	254.06102	157.3
[M-H]-	230.06452	155.7
[M+NH4]+	249.10562	167.1
[M+K]+	270.03496	152.7
[M+H-H2O]+	214.06906	141.9
[M+HCOO]-	276.07000	169.1
[M+CH3COO]-	290.08565	191.2
[M+Na-2H]-	252.04647	152.6
[M]+	231.07125	150.4
[M]-	231.07235	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe