CID 3033432

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

Structural Information

Molecular Formula
C13H20N2O2S
SMILES
CCCCCC1(C(=O)NC(=S)NC1=O)C(C)C=C
InChI
InChI=1S/C13H20N2O2S/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18)
InChIKey
WDKZDXPEZYYLPP-UHFFFAOYSA-N
Compound name
5-but-3-en-2-yl-5-pentyl-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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.131816 160.9
[M+Na]+ 291.113758 167.0
[M-H]- 267.117264 158.2
[M+NH4]+ 286.158363 176.0
[M+K]+ 307.087698 161.3
[M+H-H2O]+ 251.121800 155.4
[M+HCOO]- 313.122741 169.0
[M+CH3COO]- 327.138391 193.1
[M+Na-2H]- 289.099206 158.7
[M]+ 268.12399142 158.5
[M]- 268.12508858 158.5
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.