CID 10942499

2-(thiophen-2-yl)propanenitrile

Structural Information

Molecular Formula

SMILES

CC(C#N)C1=CC=CS1

InChI

InChI=1S/C7H7NS/c1-6(5-8)7-3-2-4-9-7/h2-4,6H,1H3

InChIKey

QTOABKRIUPTTPQ-UHFFFAOYSA-N

Compound name

2-thiophen-2-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 137.02992 Da
Monoisotopic Mass: 1.9
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]+	138.03720	133.1
[M+Na]+	160.01914	144.1
[M-H]-	136.02264	137.6
[M+NH4]+	155.06374	155.1
[M+K]+	175.99308	141.7
[M+H-H2O]+	120.02718	121.5
[M+HCOO]-	182.02812	149.4
[M+CH3COO]-	196.04377	184.8
[M+Na-2H]-	158.00459	135.2
[M]+	137.02937	129.8
[M]-	137.03047	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.