CID 37802

37672-97-2

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

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

InChI

InChI=1S/C12H16N2O2/c1-14(2)10(8-13)9-5-6-11(15-3)12(7-9)16-4/h5-7,10H,1-4H3

InChIKey

WXKMESAFVQHWPP-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-2-(dimethylamino)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.12119 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]+	221.12847	149.4
[M+Na]+	243.11041	158.3
[M-H]-	219.11391	153.9
[M+NH4]+	238.15501	166.5
[M+K]+	259.08435	157.5
[M+H-H2O]+	203.11845	136.3
[M+HCOO]-	265.11939	170.2
[M+CH3COO]-	279.13504	207.8
[M+Na-2H]-	241.09586	152.6
[M]+	220.12064	148.3
[M]-	220.12174	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe