CID 8993

Chloropyrilene

Structural Information

Molecular Formula

C₁₄H₁₈ClN₃S

SMILES

CN(C)CCN(CC1=CC=C(S1)Cl)C2=CC=CC=N2

InChI

InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3

InChIKey

XAEXSWVTEJHRMH-UHFFFAOYSA-N

Compound name

N'-[(5-chlorothiophen-2-yl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 811
Patents: 295.091 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]+	296.09828	168.1
[M+Na]+	318.08022	175.3
[M-H]-	294.08372	176.3
[M+NH4]+	313.12482	186.1
[M+K]+	334.05416	171.5
[M+H-H2O]+	278.08826	160.0
[M+HCOO]-	340.08920	185.1
[M+CH3COO]-	354.10485	209.6
[M+Na-2H]-	316.06567	168.9
[M]+	295.09045	174.4
[M]-	295.09155	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe