CID 1540619

5-ethyl-2-thiobarbituric acid

Structural Information

Molecular Formula
C6H8N2O2S
SMILES
CCC1C(=O)NC(=S)NC1=O
InChI
InChI=1S/C6H8N2O2S/c1-2-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)
InChIKey
BILGEDJBYOAIMI-UHFFFAOYSA-N
Compound name
5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

172.03065 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03793 134.9
[M+Na]+ 195.01987 143.2
[M-H]- 171.02337 133.2
[M+NH4]+ 190.06447 152.0
[M+K]+ 210.99381 138.8
[M+H-H2O]+ 155.02791 129.3
[M+HCOO]- 217.02885 146.1
[M+CH3COO]- 231.04450 172.4
[M+Na-2H]- 193.00532 135.2
[M]+ 172.03010 130.8
[M]- 172.03120 130.8
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