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

747
Patents

200.06195 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06923 141.1
[M+Na]+ 223.05117 150.4
[M-H]- 199.05467 142.3
[M+NH4]+ 218.09577 158.9
[M+K]+ 239.02511 147.3
[M+H-H2O]+ 183.05921 134.9
[M+HCOO]- 245.06015 154.7
[M+CH3COO]- 259.07580 184.7
[M+Na-2H]- 221.03662 140.8
[M]+ 200.06140 141.9
[M]- 200.06250 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe