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]+ 330.181226 181.3
[M+Na]+ 352.163168 186.1
[M-H]- 328.166674 184.3
[M+NH4]+ 347.207773 191.6
[M+K]+ 368.137108 180.8
[M+H-H2O]+ 312.171210 170.5
[M+HCOO]- 374.172151 192.5
[M+CH3COO]- 388.187801 206.1
[M+Na-2H]- 350.148616 181.4
[M]+ 329.17340142 174.3
[M]- 329.17449858 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.