CID 213997

N,n'-bis(propionoxymethyl)phenobarbital

Structural Information

Molecular Formula
C20H24N2O7
SMILES
CCC(=O)OCN1C(=O)C(C(=O)N(C1=O)COC(=O)CC)(CC)C2=CC=CC=C2
InChI
InChI=1S/C20H24N2O7/c1-4-15(23)28-12-21-17(25)20(6-3,14-10-8-7-9-11-14)18(26)22(19(21)27)13-29-16(24)5-2/h7-11H,4-6,12-13H2,1-3H3
InChIKey
CCZSDYAMFHIDNA-UHFFFAOYSA-N
Compound name
[5-ethyl-2,4,6-trioxo-5-phenyl-3-(propanoyloxymethyl)-1,3-diazinan-1-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.15836 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16564 189.1
[M+Na]+ 427.14758 195.6
[M-H]- 403.15108 192.8
[M+NH4]+ 422.19218 199.1
[M+K]+ 443.12152 193.9
[M+H-H2O]+ 387.15562 180.5
[M+HCOO]- 449.15656 204.8
[M+CH3COO]- 463.17221 223.4
[M+Na-2H]- 425.13303 188.0
[M]+ 404.15781 194.7
[M]- 404.15891 194.7
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