CID 13227

827-36-1

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CN(C)C(C#N)C1=CC=CC=C1

InChI

InChI=1S/C10H12N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,1-2H3

InChIKey

PAGHXXKYFBGJEH-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-2-phenylacetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 57
Patents: 160.10005 Da
Monoisotopic Mass: 1.7
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]+	161.10733	137.8
[M+Na]+	183.08927	146.0
[M-H]-	159.09277	142.0
[M+NH4]+	178.13387	156.6
[M+K]+	199.06321	144.3
[M+H-H2O]+	143.09731	124.9
[M+HCOO]-	205.09825	158.7
[M+CH3COO]-	219.11390	196.8
[M+Na-2H]-	181.07472	143.1
[M]+	160.09950	132.7
[M]-	160.10060	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe