CID 12426482

68220-83-7

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

CC(C)(C#N)NCC1=CC=C(C=C1)OC

InChI

InChI=1S/C12H16N2O/c1-12(2,9-13)14-8-10-4-6-11(15-3)7-5-10/h4-7,14H,8H2,1-3H3

InChIKey

XUVWKFPOLSTBFK-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)methylamino]-2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.12627 Da
Monoisotopic Mass: 1.6
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]+	205.133546	150.0
[M+Na]+	227.115488	158.5
[M-H]-	203.118994	153.1
[M+NH4]+	222.160093	167.0
[M+K]+	243.089428	156.0
[M+H-H2O]+	187.123530	137.5
[M+HCOO]-	249.124471	169.5
[M+CH3COO]-	263.140121	201.4
[M+Na-2H]-	225.100936	155.9
[M]+	204.12572142	146.1
[M]-	204.12681858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe