CID 818912

55654-19-8

Structural Information

Molecular Formula

C₇H₅ClN₂OS

SMILES

C1=CSC(=C1C#N)NC(=O)CCl

InChI

InChI=1S/C7H5ClN2OS/c8-3-6(11)10-7-5(4-9)1-2-12-7/h1-2H,3H2,(H,10,11)

InChIKey

ZONGUZTWVAWQDI-UHFFFAOYSA-N

Compound name

2-chloro-N-(3-cyanothiophen-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 199.98111 Da
Monoisotopic Mass: 2.0
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]+	200.98839	147.4
[M+Na]+	222.97033	158.9
[M-H]-	198.97383	151.8
[M+NH4]+	218.01493	167.6
[M+K]+	238.94427	154.6
[M+H-H2O]+	182.97837	136.2
[M+HCOO]-	244.97931	160.6
[M+CH3COO]-	258.99496	193.7
[M+Na-2H]-	220.95578	148.6
[M]+	199.98056	145.7
[M]-	199.98166	145.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.