CID 171784

1',2'-epoxyhexobarbital

Structural Information

Molecular Formula
C12H16N2O4
SMILES
CC1(C(=O)NC(=O)N(C1=O)C)C23CCCCC2O3
InChI
InChI=1S/C12H16N2O4/c1-11(12-6-4-3-5-7(12)18-12)8(15)13-10(17)14(2)9(11)16/h7H,3-6H2,1-2H3,(H,13,15,17)
InChIKey
WOWLNDOPAUTOTH-UHFFFAOYSA-N
Compound name
1,5-dimethyl-5-(7-oxabicyclo[4.1.0]heptan-1-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

252.11101 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 165.0
[M+Na]+ 275.10023 174.9
[M-H]- 251.10373 169.7
[M+NH4]+ 270.14483 177.6
[M+K]+ 291.07417 173.1
[M+H-H2O]+ 235.10827 158.8
[M+HCOO]- 297.10921 176.6
[M+CH3COO]- 311.12486 194.3
[M+Na-2H]- 273.08568 169.2
[M]+ 252.11046 165.0
[M]- 252.11156 165.0
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