CID 3033408

5-butyl-5-(1-methylallyl)-2-thiobarbituric acid

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CCCCC1(C(=O)NC(=S)NC1=O)C(C)C=C
InChI
InChI=1S/C12H18N2O2S/c1-4-6-7-12(8(3)5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
InChIKey
WUHBAYMWQXSFSZ-UHFFFAOYSA-N
Compound name
5-but-3-en-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1089 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.116176 156.8
[M+Na]+ 277.098118 163.3
[M-H]- 253.101624 154.3
[M+NH4]+ 272.142723 172.4
[M+K]+ 293.072058 157.8
[M+H-H2O]+ 237.106160 151.5
[M+HCOO]- 299.107101 165.2
[M+CH3COO]- 313.122751 190.1
[M+Na-2H]- 275.083566 155.0
[M]+ 254.10835142 154.0
[M]- 254.10944858 154.0
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.