CID 6434936

5-allyl-5-(2-butenyl)-2-thiobarbituric acid sodium salt

Structural Information

Molecular Formula
C11H14N2O2S
SMILES
C/C=C/CC1(C(=O)NC(=S)NC1=O)CC=C
InChI
InChI=1S/C11H14N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h3-5H,2,6-7H2,1H3,(H2,12,13,14,15,16)/b5-3+
InChIKey
QBQJPHIBWFAYST-HWKANZROSA-N
Compound name
5-[(E)-but-2-enyl]-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.0776 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08488 152.1
[M+Na]+ 261.06682 159.7
[M-H]- 237.07032 149.8
[M+NH4]+ 256.11142 168.4
[M+K]+ 277.04076 153.3
[M+H-H2O]+ 221.07486 146.8
[M+HCOO]- 283.07580 162.1
[M+CH3COO]- 297.09145 184.8
[M+Na-2H]- 259.05227 151.7
[M]+ 238.07705 148.8
[M]- 238.07815 148.8
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.