CID 3033359

Barbituric acid, 1-allyl-5-ethyl-5-isopentyl-2-thio-, sodium salt

Structural Information

Molecular Formula
C14H22N2O2S
SMILES
CCC1(C(=O)NC(=S)N(C1=O)CC=C)CCC(C)C
InChI
InChI=1S/C14H22N2O2S/c1-5-9-16-12(18)14(6-2,8-7-10(3)4)11(17)15-13(16)19/h5,10H,1,6-9H2,2-4H3,(H,15,17,19)
InChIKey
GJPOZHJTDBLWQV-UHFFFAOYSA-N
Compound name
5-ethyl-5-(3-methylbutyl)-1-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

282.1402 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.147476 163.1
[M+Na]+ 305.129418 170.0
[M-H]- 281.132924 162.0
[M+NH4]+ 300.174023 178.6
[M+K]+ 321.103358 165.0
[M+H-H2O]+ 265.137460 157.5
[M+HCOO]- 327.138401 172.4
[M+CH3COO]- 341.154051 199.8
[M+Na-2H]- 303.114866 160.3
[M]+ 282.13965142 163.3
[M]- 282.14074858 163.3
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.