CID 457596

3-((ethylamino)methyl)benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

CCNCC1=CC(=CC=C1)C#N

InChI

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

InChIKey

HBNIUVPIZQUBQO-UHFFFAOYSA-N

Compound name

3-(ethylaminomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 160.10005 Da
Monoisotopic Mass: 1.5
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]+	161.107326	135.8
[M+Na]+	183.089268	145.0
[M-H]-	159.092774	139.0
[M+NH4]+	178.133873	154.4
[M+K]+	199.063208	141.8
[M+H-H2O]+	143.097310	123.4
[M+HCOO]-	205.098251	157.2
[M+CH3COO]-	219.113901	193.8
[M+Na-2H]-	181.074716	142.5
[M]+	160.09950142	130.6
[M]-	160.10059858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe