CID 3033308

Sodium allylbenzyl thiobarbiturate

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S

SMILES

C=CCC1(C(=O)NC(=S)NC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C14H14N2O2S/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h2-7H,1,8-9H2,(H2,15,16,17,18,19)

InChIKey

ZMRZTTBOEGJRFB-UHFFFAOYSA-N

Compound name

5-benzyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 274.0776 Da
Monoisotopic Mass: 2.5
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]+	275.084876	161.5
[M+Na]+	297.066818	169.0
[M-H]-	273.070324	162.4
[M+NH4]+	292.111423	176.0
[M+K]+	313.040758	161.8
[M+H-H2O]+	257.074860	154.5
[M+HCOO]-	319.075801	172.0
[M+CH3COO]-	333.091451	191.1
[M+Na-2H]-	295.052266	162.2
[M]+	274.07705142	157.5
[M]-	274.07814858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe