CID 28411076

4-[(2-methoxyethyl)amino]benzonitrile

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

COCCNC1=CC=C(C=C1)C#N

InChI

InChI=1S/C10H12N2O/c1-13-7-6-12-10-4-2-9(8-11)3-5-10/h2-5,12H,6-7H2,1H3

InChIKey

SHRMGYFIADUFLE-UHFFFAOYSA-N

Compound name

4-(2-methoxyethylamino)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 176.09496 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]+	177.102236	138.1
[M+Na]+	199.084178	147.2
[M-H]-	175.087684	141.3
[M+NH4]+	194.128783	156.1
[M+K]+	215.058118	144.5
[M+H-H2O]+	159.092220	125.5
[M+HCOO]-	221.093161	159.8
[M+CH3COO]-	235.108811	195.6
[M+Na-2H]-	197.069626	144.8
[M]+	176.09441142	134.2
[M]-	176.09550858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe