CID 3032937

Barbituric acid, 5-ethyl-5-isopropyl-2-thio-

Structural Information

Molecular Formula
C9H14N2O2S
SMILES
CCC1(C(=O)NC(=S)NC1=O)C(C)C
InChI
InChI=1S/C9H14N2O2S/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKey
BMPIYRKMKYJEHY-UHFFFAOYSA-N
Compound name
5-ethyl-5-propan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

214.0776 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08488 145.3
[M+Na]+ 237.06682 152.9
[M-H]- 213.07032 143.4
[M+NH4]+ 232.11142 162.7
[M+K]+ 253.04076 148.7
[M+H-H2O]+ 197.07486 140.5
[M+HCOO]- 259.07580 154.6
[M+CH3COO]- 273.09145 181.9
[M+Na-2H]- 235.05227 144.9
[M]+ 214.07705 142.2
[M]- 214.07815 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe