CID 23621

7215-03-4

Structural Information

Molecular Formula

C₁₀H₁₀N₂

SMILES

C1C(CN1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C10H10N2/c11-5-8-1-3-9(4-2-8)10-6-12-7-10/h1-4,10,12H,6-7H2

InChIKey

HSJBGIMFXZFGQR-UHFFFAOYSA-N

Compound name

4-(azetidin-3-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 112
Patents: 158.0844 Da
Monoisotopic Mass: 1.0
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]+	159.091676	128.6
[M+Na]+	181.073618	136.5
[M-H]-	157.077124	131.5
[M+NH4]+	176.118223	139.7
[M+K]+	197.047558	136.4
[M+H-H2O]+	141.081660	111.1
[M+HCOO]-	203.082601	145.2
[M+CH3COO]-	217.098251	190.7
[M+Na-2H]-	179.059066	134.7
[M]+	158.08385142	128.2
[M]-	158.08494858	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe