CID 964916

680185-81-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂S

SMILES

C1=CSC(=C1)CNCC2=CC=NC=C2

InChI

InChI=1S/C11H12N2S/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10/h1-7,13H,8-9H2

InChIKey

FQIVJKQSUFZNMO-UHFFFAOYSA-N

Compound name

1-pyridin-4-yl-N-(thiophen-2-ylmethyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 204.07211 Da
Monoisotopic Mass: 1.4
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]+	205.079386	141.9
[M+Na]+	227.061328	149.9
[M-H]-	203.064834	147.6
[M+NH4]+	222.105933	161.7
[M+K]+	243.035268	145.9
[M+H-H2O]+	187.069370	134.6
[M+HCOO]-	249.070311	163.0
[M+CH3COO]-	263.085961	155.2
[M+Na-2H]-	225.046776	146.4
[M]+	204.07156142	143.0
[M]-	204.07265858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe