CID 4641088

3-(dimethylaminomethyl)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CN(C)CC1=CC(=CC=C1)C#N

InChI

InChI=1S/C10H12N2/c1-12(2)8-10-5-3-4-9(6-10)7-11/h3-6H,8H2,1-2H3

InChIKey

CWBMFVGIEVNOTQ-UHFFFAOYSA-N

Compound name

3-[(dimethylamino)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 160.10005 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]+	161.10733	135.9
[M+Na]+	183.08927	145.2
[M-H]-	159.09277	140.4
[M+NH4]+	178.13387	155.1
[M+K]+	199.06321	143.2
[M+H-H2O]+	143.09731	123.3
[M+HCOO]-	205.09825	157.8
[M+CH3COO]-	219.11390	197.0
[M+Na-2H]-	181.07472	141.8
[M]+	160.09950	131.8
[M]-	160.10060	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe