CID 477698

16808-41-6

Structural Information

Molecular Formula

C₁₈H₁₉NO₂

SMILES

C1C2CC3CC1CC(C2)(C3)N4C(=O)C5=CC=CC=C5C4=O

InChI

InChI=1S/C18H19NO2/c20-16-14-3-1-2-4-15(14)17(21)19(16)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2

InChIKey

NNPFLBWYAZEFOL-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 8
Patents: 281.14157 Da
Monoisotopic Mass: 4.0
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]+	282.14885	159.4
[M+Na]+	304.13079	163.1
[M-H]-	280.13429	157.6
[M+NH4]+	299.17539	183.1
[M+K]+	320.10473	157.4
[M+H-H2O]+	264.13883	150.4
[M+HCOO]-	326.13977	164.5
[M+CH3COO]-	340.15542	167.5
[M+Na-2H]-	302.11624	166.4
[M]+	281.14102	158.9
[M]-	281.14212	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe