CID 4098

Methapyrilene

Structural Information

Molecular Formula

C₁₄H₁₉N₃S

SMILES

CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2

InChI

InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

InChIKey

HNJJXZKZRAWDPF-UHFFFAOYSA-N

Compound name

N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 276
References: 10332
Patents: 261.12997 Da
Monoisotopic Mass: 2.6
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]+	262.13725	159.8
[M+Na]+	284.11919	170.8
[M+NH4]+	279.16379	169.1
[M+K]+	300.09313	163.4
[M-H]-	260.12269	165.4
[M+Na-2H]-	282.10464	168.4
[M]+	261.12942	163.4
[M]-	261.13052	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe