CID 121454

3'-hydroxyamobarbital

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₄

SMILES

CCC1(C(=O)NC(=O)NC1=O)CCC(C)(C)O

InChI

InChI=1S/C11H18N2O4/c1-4-11(6-5-10(2,3)17)7(14)12-9(16)13-8(11)15/h17H,4-6H2,1-3H3,(H2,12,13,14,15,16)

InChIKey

PUVZPWLDMBLALZ-UHFFFAOYSA-N

Compound name

5-ethyl-5-(3-hydroxy-3-methylbutyl)-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 98
Patents: 242.12666 Da
Monoisotopic Mass: 0.4
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]+	243.133936	155.7
[M+Na]+	265.115878	162.7
[M-H]-	241.119384	152.4
[M+NH4]+	260.160483	170.8
[M+K]+	281.089818	159.3
[M+H-H2O]+	225.123920	150.9
[M+HCOO]-	287.124861	167.9
[M+CH3COO]-	301.140511	185.7
[M+Na-2H]-	263.101326	158.9
[M]+	242.12611142	152.3
[M]-	242.12720858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe