CID 3033308

Sodium allylbenzyl thiobarbiturate

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
C=CCC1(C(=O)NC(=S)NC1=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O2S/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h2-7H,1,8-9H2,(H2,15,16,17,18,19)
InChIKey
ZMRZTTBOEGJRFB-UHFFFAOYSA-N
Compound name
5-benzyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

274.0776 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08488 161.5
[M+Na]+ 297.06682 169.0
[M-H]- 273.07032 162.4
[M+NH4]+ 292.11142 176.0
[M+K]+ 313.04076 161.8
[M+H-H2O]+ 257.07486 154.5
[M+HCOO]- 319.07580 172.0
[M+CH3COO]- 333.09145 191.1
[M+Na-2H]- 295.05227 162.2
[M]+ 274.07705 157.5
[M]- 274.07815 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

patents stripe