CID 366974

Nsc636136

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)C(=O)CC(=O)C4=CC=CC=C4

InChI

InChI=1S/C20H23NO3/c22-17(16-4-2-1-3-5-16)9-18(23)19(24)21-20-10-13-6-14(11-20)8-15(7-13)12-20/h1-5,13-15H,6-12H2,(H,21,24)

InChIKey

MOBFLLZDKCFCSW-UHFFFAOYSA-N

Compound name

N-(1-adamantyl)-2,4-dioxo-4-phenylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.1678 Da
Monoisotopic Mass: 3.6
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]+	326.175076	174.0
[M+Na]+	348.157018	172.6
[M-H]-	324.160524	170.9
[M+NH4]+	343.201623	193.3
[M+K]+	364.130958	169.2
[M+H-H2O]+	308.165060	165.8
[M+HCOO]-	370.166001	178.8
[M+CH3COO]-	384.181651	179.8
[M+Na-2H]-	346.142466	181.3
[M]+	325.16725142	172.9
[M]-	325.16834858	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.