CID 59164566

1895092-44-0

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

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

InChI

InChI=1S/C10H12N2/c1-8-6-9(4-5-11)2-3-10(8)7-12/h2-3,6H,4-5,11H2,1H3

InChIKey

LWWIIKARFLCKBT-UHFFFAOYSA-N

Compound name

4-(2-aminoethyl)-2-methylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 160.10005 Da
Monoisotopic Mass: 1.3
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]+	161.107326	136.4
[M+Na]+	183.089268	146.4
[M-H]-	159.092774	139.6
[M+NH4]+	178.133873	155.1
[M+K]+	199.063208	143.1
[M+H-H2O]+	143.097310	124.4
[M+HCOO]-	205.098251	157.3
[M+CH3COO]-	219.113901	194.2
[M+Na-2H]-	181.074716	141.5
[M]+	160.09950142	130.7
[M]-	160.10059858	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe