CID 774933

74743-23-0

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₄

SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)N)N2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C19H18N2O4/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23/h3-10,16H,2,11,20H2,1H3/t16-/m0/s1

InChIKey

RYROTMZMTMCWEP-INIZCTEOSA-N

Compound name

ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6
Patents: 338.12665 Da
Monoisotopic Mass: 2.5
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]+	339.133926	178.8
[M+Na]+	361.115868	185.9
[M-H]-	337.119374	184.9
[M+NH4]+	356.160473	193.1
[M+K]+	377.089808	182.0
[M+H-H2O]+	321.123910	170.6
[M+HCOO]-	383.124851	199.0
[M+CH3COO]-	397.140501	213.8
[M+Na-2H]-	359.101316	178.3
[M]+	338.12610142	180.4
[M]-	338.12719858	180.4

Literature stripe

literature stripe

Patent stripe

patents stripe