CID 914053

3139-30-8

Structural Information

Molecular Formula

C₁₂H₁₃NS

SMILES

CC1=CC=C(C=C1)NCC2=CC=CS2

InChI

InChI=1S/C12H13NS/c1-10-4-6-11(7-5-10)13-9-12-3-2-8-14-12/h2-8,13H,9H2,1H3

InChIKey

PDNXNLGGICRAGY-UHFFFAOYSA-N

Compound name

4-methyl-N-(thiophen-2-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 203.07687 Da
Monoisotopic Mass: 3.5
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]+	204.08415	142.9
[M+Na]+	226.06609	151.2
[M-H]-	202.06959	150.2
[M+NH4]+	221.11069	164.3
[M+K]+	242.04003	147.1
[M+H-H2O]+	186.07413	136.6
[M+HCOO]-	248.07507	164.8
[M+CH3COO]-	262.09072	156.7
[M+Na-2H]-	224.05154	146.1
[M]+	203.07632	144.2
[M]-	203.07742	144.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.