CID 49882

N-(2-methoxy-3-hydroxymercuripropyl)barbital

Structural Information

Molecular Formula
C12H19HgN2O4
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CC(C[Hg])OC)CC
InChI
InChI=1S/C12H19N2O4.Hg/c1-5-12(6-2)9(15)13-11(17)14(10(12)16)7-8(3)18-4;/h8H,3,5-7H2,1-2,4H3,(H,13,15,17);
InChIKey
VJARCFIXAWPDBQ-UHFFFAOYSA-N
Compound name
[3-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-2-methoxypropyl]mercury
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.10513 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.11241 196.6
[M+Na]+ 480.09435 202.2
[M-H]- 456.09785 194.3
[M+NH4]+ 475.13895 210.0
[M+K]+ 496.06829 199.2
[M+H-H2O]+ 440.10239 188.7
[M+HCOO]- 502.10333 209.6
[M+CH3COO]- 516.11898 205.8
[M+Na-2H]- 478.07980 193.3
[M]+ 457.10458 198.0
[M]- 457.10568 198.0
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.