CID 105992

67892-95-9

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

COC(=O)CCN(CCC#N)C1=CC=CC=C1

InChI

InChI=1S/C13H16N2O2/c1-17-13(16)8-11-15(10-5-9-14)12-6-3-2-4-7-12/h2-4,6-7H,5,8,10-11H2,1H3

InChIKey

CWCYJRVQCBCDTJ-UHFFFAOYSA-N

Compound name

methyl 3-[N-(2-cyanoethyl)anilino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 232.12119 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]+	233.12847	154.8
[M+Na]+	255.11041	162.0
[M-H]-	231.11391	158.4
[M+NH4]+	250.15501	170.8
[M+K]+	271.08435	160.1
[M+H-H2O]+	215.11845	141.0
[M+HCOO]-	277.11939	175.4
[M+CH3COO]-	291.13504	207.0
[M+Na-2H]-	253.09586	158.6
[M]+	232.12064	152.5
[M]-	232.12174	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe