CID 57868854

1187595-85-2

Structural Information

Molecular Formula

C₇H₁₀N₂O₂S

SMILES

CCS(=O)(=O)N1CC(=CC#N)C1

InChI

InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-5-7(6-9)3-4-8/h3H,2,5-6H2,1H3

InChIKey

HQUIOHSYUKWGOM-UHFFFAOYSA-N

Compound name

2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 186.0463 Da
Monoisotopic Mass: -0.9
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]+	187.05358	136.3
[M+Na]+	209.03552	141.4
[M+NH4]+	204.08012	136.3
[M+K]+	225.00946	134.6
[M-H]-	185.03902	126.2
[M+Na-2H]-	207.02097	135.1
[M]+	186.04575	132.5
[M]-	186.04685	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe