CID 43515132

Methyl 2-[(4-cyanophenyl)amino]propanoate

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CC(C(=O)OC)NC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H12N2O2/c1-8(11(14)15-2)13-10-5-3-9(7-12)4-6-10/h3-6,8,13H,1-2H3

InChIKey

IGHKAKINXSIIIN-UHFFFAOYSA-N

Compound name

methyl 2-(4-cyanoanilino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.08987 Da
Monoisotopic Mass: 1.9
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]+	205.097146	147.7
[M+Na]+	227.079088	156.1
[M-H]-	203.082594	150.9
[M+NH4]+	222.123693	164.4
[M+K]+	243.053028	154.1
[M+H-H2O]+	187.087130	134.9
[M+HCOO]-	249.088071	167.6
[M+CH3COO]-	263.103721	200.3
[M+Na-2H]-	225.064536	151.3
[M]+	204.08932142	143.4
[M]-	204.09041858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe