CID 154577734

2418682-86-5

Structural Information

Molecular Formula

C₁₄H₂₁ClN₂OS

SMILES

C1CC(CCC1CN)NC(=O)CCC2=CC=C(S2)Cl

InChI

InChI=1S/C14H21ClN2OS/c15-13-7-5-12(19-13)6-8-14(18)17-11-3-1-10(9-16)2-4-11/h5,7,10-11H,1-4,6,8-9,16H2,(H,17,18)

InChIKey

OCKDCFXHHNYYFM-UHFFFAOYSA-N

Compound name

N-[4-(aminomethyl)cyclohexyl]-3-(5-chlorothiophen-2-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.10632 Da
Monoisotopic Mass: 2.7
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]+	301.113596	170.7
[M+Na]+	323.095538	175.3
[M-H]-	299.099044	176.0
[M+NH4]+	318.140143	188.1
[M+K]+	339.069478	169.5
[M+H-H2O]+	283.103580	164.6
[M+HCOO]-	345.104521	182.5
[M+CH3COO]-	359.120171	203.3
[M+Na-2H]-	321.080986	167.6
[M]+	300.10577142	169.1
[M]-	300.10686858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.