CID 3033429

5-(2-methylallyl)-5-(1-methylbutyl)-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC(=C)C
InChI
InChI=1S/C13H20N2O2S/c1-5-6-9(4)13(7-8(2)3)10(16)14-12(18)15-11(13)17/h9H,2,5-7H2,1,3-4H3,(H2,14,15,16,17,18)
InChIKey
NGJOJBPSGDMJSV-UHFFFAOYSA-N
Compound name
5-(2-methylprop-2-enyl)-5-pentan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.12454 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.131816 160.4
[M+Na]+ 291.113758 166.2
[M-H]- 267.117264 157.9
[M+NH4]+ 286.158363 175.4
[M+K]+ 307.087698 161.1
[M+H-H2O]+ 251.121800 155.2
[M+HCOO]- 313.122741 167.5
[M+CH3COO]- 327.138391 194.1
[M+Na-2H]- 289.099206 157.2
[M]+ 268.12399142 157.5
[M]- 268.12508858 157.5
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

No patent data available for this compound.