CID 81873

7391-66-4

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CN1C(=O)C(C(=O)N(C1=O)C)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3
InChIKey
UGFMJBRXTRUGJC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

494
Patents

232.0848 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 149.4
[M+Na]+ 255.07402 159.2
[M-H]- 231.07752 154.0
[M+NH4]+ 250.11862 165.0
[M+K]+ 271.04796 155.9
[M+H-H2O]+ 215.08206 141.3
[M+HCOO]- 277.08300 168.6
[M+CH3COO]- 291.09865 192.1
[M+Na-2H]- 253.05947 152.1
[M]+ 232.08425 148.7
[M]- 232.08535 148.7
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