CID 23188

1-(piperidinomethyl)phenobarbital alcoholate

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CN2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C18H23N3O3/c1-2-18(14-9-5-3-6-10-14)15(22)19-17(24)21(16(18)23)13-20-11-7-4-8-12-20/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3,(H,19,22,24)
InChIKey
ZTYRCJNTGWMELW-UHFFFAOYSA-N
Compound name
5-ethyl-5-phenyl-1-(piperidin-1-ylmethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.17395 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18123 181.3
[M+Na]+ 352.16317 186.1
[M-H]- 328.16667 184.3
[M+NH4]+ 347.20777 191.6
[M+K]+ 368.13711 180.8
[M+H-H2O]+ 312.17121 170.5
[M+HCOO]- 374.17215 192.5
[M+CH3COO]- 388.18780 206.1
[M+Na-2H]- 350.14862 181.4
[M]+ 329.17340 174.3
[M]- 329.17450 174.3
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.