CID 160460

3'-hydroxyhexobarbital

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC1(C(=O)NC(=O)N(C1=O)C)C2=CC(CCC2)O
InChI
InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)
InChIKey
YHCGILGEMWNROZ-UHFFFAOYSA-N
Compound name
5-(3-hydroxycyclohexen-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

252.11101 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 156.3
[M+Na]+ 275.10023 164.0
[M-H]- 251.10373 157.7
[M+NH4]+ 270.14483 171.5
[M+K]+ 291.07417 160.5
[M+H-H2O]+ 235.10827 149.6
[M+HCOO]- 297.10921 169.8
[M+CH3COO]- 311.12486 190.0
[M+Na-2H]- 273.08568 157.5
[M]+ 252.11046 151.0
[M]- 252.11156 151.0
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