CID 28428322

928649-00-7

Structural Information

Molecular Formula

C₁₂H₁₆N₂

SMILES

CC(C)CNCC1=CC=C(C=C1)C#N

InChI

InChI=1S/C12H16N2/c1-10(2)8-14-9-12-5-3-11(7-13)4-6-12/h3-6,10,14H,8-9H2,1-2H3

InChIKey

JOCMXJYQSOOYOJ-UHFFFAOYSA-N

Compound name

4-[(2-methylpropylamino)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 188.13135 Da
Monoisotopic Mass: 2.3
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]+	189.13863	146.1
[M+Na]+	211.12057	157.4
[M+NH4]+	206.16517	151.2
[M+K]+	227.09451	147.3
[M-H]-	187.12407	141.7
[M+Na-2H]-	209.10602	150.1
[M]+	188.13080	145.6
[M]-	188.13190	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe