CID 146037143

Pre-mycofactocinone

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

CC1(C(NC(=O)C1=O)CC2=CC=C(C=C2)O)C

InChI

InChI=1S/C13H15NO3/c1-13(2)10(14-12(17)11(13)16)7-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,14,17)

InChIKey

MNKCCFOQDGJSLR-UHFFFAOYSA-N

Compound name

5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidine-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 233.1052 Da
Monoisotopic Mass: 1.7
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]+	234.11248	150.4
[M+Na]+	256.09442	159.5
[M-H]-	232.09792	153.9
[M+NH4]+	251.13902	169.8
[M+K]+	272.06836	155.3
[M+H-H2O]+	216.10246	144.9
[M+HCOO]-	278.10340	169.7
[M+CH3COO]-	292.11905	185.9
[M+Na-2H]-	254.07987	152.3
[M]+	233.10465	148.7
[M]-	233.10575	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe