CID 843063

3139-29-5

Structural Information

Molecular Formula

C₁₂H₁₃NOS

SMILES

COC1=CC=C(C=C1)NCC2=CC=CS2

InChI

InChI=1S/C12H13NOS/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-8,13H,9H2,1H3

InChIKey

LIWFLDMRZSFKKG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 219.0718 Da
Monoisotopic Mass: 3.1
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]+	220.079076	146.5
[M+Na]+	242.061018	154.7
[M-H]-	218.064524	153.8
[M+NH4]+	237.105623	167.2
[M+K]+	258.034958	151.0
[M+H-H2O]+	202.069060	140.0
[M+HCOO]-	264.070001	168.6
[M+CH3COO]-	278.085651	187.7
[M+Na-2H]-	240.046466	149.9
[M]+	219.07125142	149.3
[M]-	219.07234858	149.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.