CID 84857

15263-20-4

Structural Information

Molecular Formula

C₁₃H₁₃NO₅

SMILES

CC(C)(C)OC(=O)ON1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3

InChIKey

MCWXBNWFVFOQAS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 232
Patents: 263.07938 Da
Monoisotopic Mass: 2.4
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]+	264.086656	155.9
[M+Na]+	286.068598	165.3
[M-H]-	262.072104	159.8
[M+NH4]+	281.113203	174.6
[M+K]+	302.042538	164.1
[M+H-H2O]+	246.076640	150.4
[M+HCOO]-	308.077581	176.1
[M+CH3COO]-	322.093231	194.3
[M+Na-2H]-	284.054046	160.0
[M]+	263.07883142	160.9
[M]-	263.07992858	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe