CID 2302549

26424-07-7

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

COC1=CC=CC(=C1)NCCC#N

InChI

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

InChIKey

SJJLNXJJMNKZKF-UHFFFAOYSA-N

Compound name

3-(3-methoxyanilino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 176.09496 Da
Monoisotopic Mass: 2.1
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

literature stripe

Patent stripe

patents stripe