CID 10536649

71300-13-5

Structural Information

Molecular Formula

C₁₃H₁₃NS

SMILES

CC1=C(C=CC(=C1)SC2=CC=CC=C2)N

InChI

InChI=1S/C13H13NS/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h2-9H,14H2,1H3

InChIKey

MSHFAYZIPPSWHT-UHFFFAOYSA-N

Compound name

2-methyl-4-phenylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 215.07687 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]+	216.08415	145.1
[M+Na]+	238.06609	153.7
[M-H]-	214.06959	151.9
[M+NH4]+	233.11069	164.1
[M+K]+	254.04003	148.5
[M+H-H2O]+	198.07413	138.3
[M+HCOO]-	260.07507	165.1
[M+CH3COO]-	274.09072	158.2
[M+Na-2H]-	236.05154	148.7
[M]+	215.07632	145.2
[M]-	215.07742	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe