CID 24036

7459-63-4

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C(C=C1)C2=NC(=O)NC(=O)N2
InChI
InChI=1S/C9H7N3O2/c13-8-10-7(11-9(14)12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
InChIKey
KGKPZSCTAFFXBV-UHFFFAOYSA-N
Compound name
6-phenyl-1H-1,3,5-triazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

189.05383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 137.9
[M+Na]+ 212.043048 148.2
[M-H]- 188.046554 138.6
[M+NH4]+ 207.087653 151.9
[M+K]+ 228.016988 142.7
[M+H-H2O]+ 172.051090 129.5
[M+HCOO]- 234.052031 157.6
[M+CH3COO]- 248.067681 150.1
[M+Na-2H]- 210.028496 146.2
[M]+ 189.05328142 135.2
[M]- 189.05437858 135.2
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