CID 62500696

880166-17-6

Structural Information

Molecular Formula

C₁₀H₁₁NOS

SMILES

C1COCCC1(C#N)C2=CC=CS2

InChI

InChI=1S/C10H11NOS/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7H,3-6H2

InChIKey

HLEJVYBEURUTQJ-UHFFFAOYSA-N

Compound name

4-thiophen-2-yloxane-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.05614 Da
Monoisotopic Mass: 1.5
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]+	194.06342	144.1
[M+Na]+	216.04536	154.5
[M-H]-	192.04886	150.9
[M+NH4]+	211.08996	164.4
[M+K]+	232.01930	150.7
[M+H-H2O]+	176.05340	132.5
[M+HCOO]-	238.05434	157.9
[M+CH3COO]-	252.06999	156.2
[M+Na-2H]-	214.03081	147.8
[M]+	193.05559	138.5
[M]-	193.05669	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.