CID 241129

27402-47-7

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1=CC=C(C=C1)C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C11H8N2O3/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)
InChIKey
CMWDWOZYVQQAMI-UHFFFAOYSA-N
Compound name
5-benzylidene-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

204
Patents

216.0535 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.060776 146.4
[M+Na]+ 239.042718 154.3
[M-H]- 215.046224 147.7
[M+NH4]+ 234.087323 160.6
[M+K]+ 255.016658 148.8
[M+H-H2O]+ 199.050760 138.7
[M+HCOO]- 261.051701 163.2
[M+CH3COO]- 275.067351 180.3
[M+Na-2H]- 237.028166 150.0
[M]+ 216.05295142 140.0
[M]- 216.05404858 140.0
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