CID 78890

1,3-diethyl-2-thiobarbituric acid

Structural Information

Molecular Formula

C₈H₁₂N₂O₂S

SMILES

CCN1C(=O)CC(=O)N(C1=S)CC

InChI

InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3

InChIKey

SHBTUGJAKBRBBJ-UHFFFAOYSA-N

Compound name

1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 1114
Patents: 200.06195 Da
Monoisotopic Mass: 0.5
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]+	201.069226	141.1
[M+Na]+	223.051168	150.4
[M-H]-	199.054674	142.3
[M+NH4]+	218.095773	158.9
[M+K]+	239.025108	147.3
[M+H-H2O]+	183.059210	134.9
[M+HCOO]-	245.060151	154.7
[M+CH3COO]-	259.075801	184.7
[M+Na-2H]-	221.036616	140.8
[M]+	200.06140142	141.9
[M]-	200.06249858	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe