CID 49142

Barbituric acid, 5-(2-butenyl)-5-isobutyl-2-thio-, sodium salt

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₂S

SMILES

C/C=C/CC1(C(=O)NC(NC1=O)S)CC(C)C

InChI

InChI=1S/C12H20N2O2S/c1-4-5-6-12(7-8(2)3)9(15)13-11(17)14-10(12)16/h4-5,8,11,17H,6-7H2,1-3H3,(H,13,15)(H,14,16)/b5-4+

InChIKey

ALPVREZJIKUUAA-SNAWJCMRSA-N

Compound name

5-[(E)-but-2-enyl]-5-(2-methylpropyl)-2-sulfanyl-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.12454 Da
Monoisotopic Mass: 2.2
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]+	257.131816	158.1
[M+Na]+	279.113758	164.4
[M-H]-	255.117264	155.7
[M+NH4]+	274.158363	173.9
[M+K]+	295.087698	159.6
[M+H-H2O]+	239.121800	152.8
[M+HCOO]-	301.122741	166.4
[M+CH3COO]-	315.138391	190.3
[M+Na-2H]-	277.099206	156.3
[M]+	256.12399142	156.0
[M]-	256.12508858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.