CID 18755

3338-35-0

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₄

SMILES

C1=CC=C(C=C1)CC(C(=O)OCC#N)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C19H18N2O4/c20-11-12-24-18(22)17(13-15-7-3-1-4-8-15)21-19(23)25-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,23)

InChIKey

QDAFQGLLNQPQAT-UHFFFAOYSA-N

Compound name

cyanomethyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 2
Patents: 338.12665 Da
Monoisotopic Mass: 3.1
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]+	339.133926	185.3
[M+Na]+	361.115868	190.9
[M-H]-	337.119374	189.3
[M+NH4]+	356.160473	195.8
[M+K]+	377.089808	186.6
[M+H-H2O]+	321.123910	169.6
[M+HCOO]-	383.124851	203.2
[M+CH3COO]-	397.140501	219.5
[M+Na-2H]-	359.101316	186.4
[M]+	338.12610142	181.6
[M]-	338.12719858	181.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.