CID 83904772

Thietane-3-carbonitrile

Structural Information

Molecular Formula

SMILES

C1C(CS1)C#N

InChI

InChI=1S/C4H5NS/c5-1-4-2-6-3-4/h4H,2-3H2

InChIKey

XRMUCNDIBWGVPF-UHFFFAOYSA-N

Compound name

thietane-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 99.01427 Da
Monoisotopic Mass: 0.4
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]+	100.02155	110.7
[M+Na]+	122.00349	117.3
[M+NH4]+	117.04809	113.9
[M+K]+	137.97743	109.6
[M-H]-	98.006994	103.6
[M+Na-2H]-	119.98894	112.4
[M]+	99.013721	108.2
[M]-	99.014819	108.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe