CID 8993

Chlorothen

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

7
Annotation Hits: 4
References: 824
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]+	296.098276	168.1
[M+Na]+	318.080218	175.3
[M-H]-	294.083724	176.3
[M+NH4]+	313.124823	186.1
[M+K]+	334.054158	171.5
[M+H-H2O]+	278.088260	160.0
[M+HCOO]-	340.089201	185.1
[M+CH3COO]-	354.104851	209.6
[M+Na-2H]-	316.065666	168.9
[M]+	295.09045142	174.4
[M]-	295.09154858	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe