CID 10518

Heptabarbital

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2
InChI
InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
InChIKey
PAZQYDJGLKSCSI-UHFFFAOYSA-N
Compound name
5-(cyclohepten-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

889
Patents

250.13174 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.13902 156.6
[M+Na]+ 273.12096 164.5
[M+NH4]+ 268.16556 162.8
[M+K]+ 289.09490 159.5
[M-H]- 249.12446 156.6
[M+Na-2H]- 271.10641 161.0
[M]+ 250.13119 157.5
[M]- 250.13229 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe