CID 9650

Phetharbital

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)CC
InChI
InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)
InChIKey
ILORKHQGIMGDFN-UHFFFAOYSA-N
Compound name
5,5-diethyl-1-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

1078
Patents

260.1161 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 158.4
[M+Na]+ 283.10532 166.9
[M-H]- 259.10882 161.3
[M+NH4]+ 278.14992 173.9
[M+K]+ 299.07926 162.7
[M+H-H2O]+ 243.11336 150.7
[M+HCOO]- 305.11430 175.5
[M+CH3COO]- 319.12995 193.9
[M+Na-2H]- 281.09077 161.6
[M]+ 260.11555 156.5
[M]- 260.11665 156.5
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