CID 9785

4-hydroxyphenobarbital

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)
InChIKey
IEPXMKJNWPXDBP-UHFFFAOYSA-N
Compound name
5-ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

43
Patents

248.07971 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 154.6
[M+Na]+ 271.068928 163.0
[M-H]- 247.072434 155.1
[M+NH4]+ 266.113533 169.1
[M+K]+ 287.042868 158.2
[M+H-H2O]+ 231.076970 147.8
[M+HCOO]- 293.077911 169.5
[M+CH3COO]- 307.093561 185.6
[M+Na-2H]- 269.054376 157.9
[M]+ 248.07916142 149.9
[M]- 248.08025858 149.9
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