CID 3496101

3-chloro-n-{3-cyano-4h,5h,6h-cyclopenta[b]thiophen-2-yl}propanamide

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂OS

SMILES

C1CC2=C(C1)SC(=C2C#N)NC(=O)CCCl

InChI

InChI=1S/C11H11ClN2OS/c12-5-4-10(15)14-11-8(6-13)7-2-1-3-9(7)16-11/h1-5H2,(H,14,15)

InChIKey

JIYBSBGFFWPWSU-UHFFFAOYSA-N

Compound name

3-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.02806 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]+	255.035336	166.1
[M+Na]+	277.017278	177.9
[M-H]-	253.020784	170.9
[M+NH4]+	272.061883	187.1
[M+K]+	292.991218	171.4
[M+H-H2O]+	237.025320	155.3
[M+HCOO]-	299.026261	177.6
[M+CH3COO]-	313.041911	203.6
[M+Na-2H]-	275.002726	164.9
[M]+	254.02751142	164.9
[M]-	254.02860858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.