CID 3642065

4-[(pyridin-3-ylmethyl)sulfanyl]aniline

Structural Information

Molecular Formula

C₁₂H₁₂N₂S

SMILES

C1=CC(=CN=C1)CSC2=CC=C(C=C2)N

InChI

InChI=1S/C12H12N2S/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9,13H2

InChIKey

MMBPOQASTKXFCX-UHFFFAOYSA-N

Compound name

4-(pyridin-3-ylmethylsulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 6
Patents: 216.07211 Da
Monoisotopic Mass: 2.2
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]+	217.07939	145.2
[M+Na]+	239.06133	159.6
[M+NH4]+	234.10593	155.0
[M+K]+	255.03527	149.4
[M-H]-	215.06483	150.9
[M+Na-2H]-	237.04678	155.3
[M]+	216.07156	149.4
[M]-	216.07266	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe