CID 239996

N-phthaloylglycine tert.-butyl ester

Structural Information

Molecular Formula

C₁₄H₁₅NO₄

SMILES

CC(C)(C)OC(=O)CN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C14H15NO4/c1-14(2,3)19-11(16)8-15-12(17)9-6-4-5-7-10(9)13(15)18/h4-7H,8H2,1-3H3

InChIKey

LAFNOENFXFPJKD-UHFFFAOYSA-N

Compound name

tert-butyl 2-(1,3-dioxoisoindol-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 261.1001 Da
Monoisotopic Mass: 2.2
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]+	262.10738	157.8
[M+Na]+	284.08932	166.9
[M-H]-	260.09282	161.5
[M+NH4]+	279.13392	176.5
[M+K]+	300.06326	164.7
[M+H-H2O]+	244.09736	152.2
[M+HCOO]-	306.09830	177.4
[M+CH3COO]-	320.11395	195.8
[M+Na-2H]-	282.07477	161.1
[M]+	261.09955	161.7
[M]-	261.10065	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe