CID 7130776

2-[(diethylamino)methyl]benzonitrile

Structural Information

Molecular Formula

C₁₂H₁₆N₂

SMILES

CCN(CC)CC1=CC=CC=C1C#N

InChI

InChI=1S/C12H16N2/c1-3-14(4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,10H2,1-2H3

InChIKey

RXOWGZSDKIPFGO-UHFFFAOYSA-N

Compound name

2-(diethylaminomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 188.13135 Da
Monoisotopic Mass: 2.2
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	144.0
[M+Na]+	211.12057	152.5
[M-H]-	187.12407	148.1
[M+NH4]+	206.16517	162.1
[M+K]+	227.09451	150.0
[M+H-H2O]+	171.12861	131.0
[M+HCOO]-	233.12955	165.2
[M+CH3COO]-	247.14520	202.4
[M+Na-2H]-	209.10602	148.9
[M]+	188.13080	140.5
[M]-	188.13190	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe